REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vu1_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPSIVIASAA RTAVGSFNGA FANTPAHELG ATVISAVLER AGVAAGEVNE DATA SEQUENCE VILGQVLPAG EGQNPARQAA MKAGVPQEAT AWGMNQLXGS GLRAVALGMQ DATA SEQUENCE QIATGDASII VAGGMESMSM APHCAHLRGG VKMGDFKMID TMIKDGLTDA DATA SEQUENCE FYGYHMGTTA ENVAKQWQLS RDEQDAFAVA SQNKAEAAQK DGRFKDEIVP DATA SEQUENCE FIVKGRKGDI TVDADEYIRH GATLDSMAKL RPAFDKEGTV TAGNASGLND DATA SEQUENCE GAAAALLMSE AEASRRGIQP LGRIVSWATV GVDPKVMGTG PIPASRKALE DATA SEQUENCE RAGWKIGDLD LVEANEAFAA QACAVNKDLG WDPSIVNVNG GAIAIGHPIG DATA SEQUENCE ASGARILNTL LFEMKRRGAR KGLATLCIGG GMGVAMCIES L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.712 174.700 0.020 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.877 68.868 0.016 0.000 0.612 3 P HA 0.427 nan 4.420 nan 0.000 0.266 3 P C -0.995 176.320 177.300 0.024 0.000 1.195 3 P CA -0.259 62.855 63.100 0.023 0.000 0.768 3 P CB 0.834 32.550 31.700 0.026 0.000 0.838 4 S N 1.777 117.490 115.700 0.021 0.000 2.707 4 S HA 0.551 5.020 4.470 -0.003 0.000 0.303 4 S C -0.813 173.797 174.600 0.018 0.000 1.132 4 S CA -0.717 57.496 58.200 0.021 0.000 1.046 4 S CB 0.023 63.236 63.200 0.022 0.000 1.004 4 S HN 0.247 nan 8.310 nan 0.000 0.483 5 I N 4.948 125.528 120.570 0.016 0.000 2.441 5 I HA 0.529 4.697 4.170 -0.003 0.000 0.295 5 I C -0.132 175.988 176.117 0.006 0.000 0.994 5 I CA -0.653 60.652 61.300 0.008 0.000 1.144 5 I CB 2.033 40.034 38.000 0.002 0.000 1.314 5 I HN 0.557 nan 8.210 nan 0.000 0.445 6 V N 4.183 124.097 119.914 0.000 0.000 2.815 6 V HA 0.645 4.763 4.120 -0.003 0.000 0.314 6 V C -0.247 175.839 176.094 -0.014 0.000 1.064 6 V CA -0.785 61.514 62.300 -0.003 0.000 0.952 6 V CB 1.851 33.674 31.823 -0.001 0.000 1.020 6 V HN 0.498 nan 8.190 nan 0.000 0.439 7 I N 3.511 124.068 120.570 -0.022 0.000 2.291 7 I HA 0.439 4.608 4.170 -0.003 0.000 0.292 7 I C 1.490 177.585 176.117 -0.038 0.000 1.064 7 I CA 0.045 61.325 61.300 -0.034 0.000 1.269 7 I CB 1.383 39.355 38.000 -0.046 0.000 1.418 7 I HN 0.918 nan 8.210 nan 0.000 0.485 8 A N 4.882 127.687 122.820 -0.026 0.000 1.898 8 A HA -0.014 4.304 4.320 -0.003 0.000 0.216 8 A C 0.996 178.567 177.584 -0.022 0.000 1.181 8 A CA 1.505 53.530 52.037 -0.020 0.000 0.620 8 A CB -0.129 18.867 19.000 -0.007 0.000 0.819 8 A HN 0.707 nan 8.150 nan 0.000 0.442 9 S N -3.779 111.911 115.700 -0.017 0.000 2.588 9 S HA 0.756 5.224 4.470 -0.003 0.000 0.269 9 S C -0.734 173.880 174.600 0.023 0.000 1.157 9 S CA -0.183 58.023 58.200 0.009 0.000 0.824 9 S CB 1.208 64.437 63.200 0.048 0.000 1.126 9 S HN 1.693 nan 8.310 nan 0.000 0.464 10 A N 0.085 122.967 122.820 0.104 0.000 2.606 10 A HA 1.043 5.362 4.320 -0.003 0.000 0.293 10 A C -0.778 176.977 177.584 0.286 0.000 1.082 10 A CA -0.480 51.650 52.037 0.155 0.000 0.685 10 A CB 1.074 20.143 19.000 0.116 0.000 1.284 10 A HN 2.377 nan 8.150 nan 0.000 0.408 11 A N 0.624 123.559 122.820 0.191 0.000 2.604 11 A HA 0.875 5.194 4.320 -0.003 0.000 0.295 11 A C -0.714 176.918 177.584 0.080 0.000 1.067 11 A CA -0.329 51.787 52.037 0.132 0.000 0.683 11 A CB 1.263 20.311 19.000 0.080 0.000 1.281 11 A HN 1.780 nan 8.150 nan 0.000 0.407 12 R N -0.306 120.222 120.500 0.045 0.000 2.808 12 R HA 0.806 5.144 4.340 -0.003 0.000 0.272 12 R C -0.183 176.126 176.300 0.015 0.000 0.995 12 R CA -0.097 56.014 56.100 0.019 0.000 0.917 12 R CB 1.217 31.527 30.300 0.016 0.000 1.217 12 R HN 0.863 nan 8.270 nan 0.000 0.471 13 T N -0.729 113.826 114.554 0.002 0.000 2.860 13 T HA 0.466 4.815 4.350 -0.003 0.000 0.299 13 T C 0.829 175.573 174.700 0.073 0.000 1.045 13 T CA -0.341 61.783 62.100 0.040 0.000 1.071 13 T CB 0.899 69.728 68.868 -0.065 0.000 0.985 13 T HN 0.774 nan 8.240 nan 0.000 0.537 14 A N 1.579 124.487 122.820 0.147 0.000 2.547 14 A HA 0.443 4.761 4.320 -0.003 0.000 0.233 14 A C 0.378 178.062 177.584 0.167 0.000 1.067 14 A CA -0.590 51.516 52.037 0.115 0.000 0.763 14 A CB -0.250 18.820 19.000 0.117 0.000 1.007 14 A HN 0.883 nan 8.150 nan 0.000 0.506 15 V N 2.360 122.304 119.914 0.049 0.000 2.406 15 V HA 0.492 4.611 4.120 -0.003 0.000 0.272 15 V C 1.139 177.228 176.094 -0.007 0.000 1.043 15 V CA 0.151 62.484 62.300 0.054 0.000 0.915 15 V CB 0.865 32.686 31.823 -0.003 0.000 0.988 15 V HN 1.119 nan 8.190 nan 0.000 0.466 16 G N 3.322 112.105 108.800 -0.027 0.000 2.448 16 G HA2 0.420 4.379 3.960 -0.003 0.000 0.285 16 G HA3 0.420 4.379 3.960 -0.003 0.000 0.285 16 G C 0.050 174.898 174.900 -0.085 0.000 1.176 16 G CA -0.315 44.652 45.100 -0.222 0.000 0.852 16 G HN 0.648 nan 8.290 nan 0.000 0.530 17 S N 0.021 115.678 115.700 -0.071 0.000 2.579 17 S HA 0.167 4.635 4.470 -0.003 0.000 0.275 17 S C 0.023 174.648 174.600 0.041 0.000 1.345 17 S CA -0.377 57.823 58.200 0.001 0.000 1.031 17 S CB 0.561 63.812 63.200 0.086 0.000 0.892 17 S HN 0.404 nan 8.310 nan 0.000 0.529 18 F N 3.789 123.669 119.950 -0.117 0.000 2.593 18 F HA -0.014 4.511 4.527 -0.003 0.000 0.393 18 F C 1.153 176.929 175.800 -0.040 0.000 1.037 18 F CA -0.131 57.822 58.000 -0.078 0.000 1.195 18 F CB -0.808 38.145 39.000 -0.077 0.000 1.034 18 F HN 0.648 nan 8.300 nan 0.000 0.552 19 N N 2.524 120.950 118.700 -0.457 0.000 2.714 19 N HA -0.202 4.536 4.740 -0.003 0.000 0.250 19 N C 0.467 175.873 175.510 -0.174 0.000 1.117 19 N CA 0.938 53.756 53.050 -0.387 0.000 0.719 19 N CB -1.375 36.799 38.487 -0.520 0.000 1.081 19 N HN 0.794 nan 8.380 nan 0.000 0.557 20 G N -0.190 108.538 108.800 -0.120 0.000 3.365 20 G HA2 0.568 4.526 3.960 -0.003 0.000 0.185 20 G HA3 0.568 4.526 3.960 -0.003 0.000 0.185 20 G C 1.139 175.957 174.900 -0.136 0.000 1.565 20 G CA 0.540 45.574 45.100 -0.109 0.000 0.984 20 G HN 0.283 nan 8.290 nan 0.000 0.604 21 A N -0.648 122.018 122.820 -0.256 0.000 1.933 21 A HA 0.154 4.473 4.320 -0.003 0.000 0.218 21 A C 1.492 178.977 177.584 -0.165 0.000 1.175 21 A CA 1.300 53.144 52.037 -0.322 0.000 0.628 21 A CB -0.427 18.172 19.000 -0.667 0.000 0.814 21 A HN 0.336 nan 8.150 nan 0.000 0.444 22 F N -0.640 119.287 119.950 -0.040 0.000 2.750 22 F HA 0.502 5.027 4.527 -0.003 0.000 0.297 22 F C 1.937 177.691 175.800 -0.076 0.000 1.138 22 F CA -0.871 57.087 58.000 -0.070 0.000 1.346 22 F CB -1.013 37.899 39.000 -0.146 0.000 0.965 22 F HN 0.217 nan 8.300 nan 0.000 0.514 23 A N 0.463 123.315 122.820 0.054 0.000 1.948 23 A HA -0.208 4.110 4.320 -0.003 0.000 0.220 23 A C 1.780 179.358 177.584 -0.010 0.000 1.177 23 A CA 1.862 53.882 52.037 -0.028 0.000 0.636 23 A CB -0.358 18.599 19.000 -0.072 0.000 0.815 23 A HN 0.379 nan 8.150 nan 0.000 0.449 24 N N -0.527 118.189 118.700 0.027 0.000 2.351 24 N HA 0.091 4.830 4.740 -0.003 0.000 0.254 24 N C -0.987 174.538 175.510 0.025 0.000 1.241 24 N CA 0.123 53.184 53.050 0.019 0.000 0.883 24 N CB 0.882 39.378 38.487 0.016 0.000 1.202 24 N HN 0.201 nan 8.380 nan 0.000 0.512 25 T N 2.571 117.138 114.554 0.021 0.000 2.756 25 T HA 0.334 4.683 4.350 -0.003 0.000 0.290 25 T C -2.553 172.072 174.700 -0.124 0.000 0.985 25 T CA -1.360 60.714 62.100 -0.044 0.000 0.955 25 T CB 2.031 70.845 68.868 -0.091 0.000 0.930 25 T HN -0.035 nan 8.240 nan 0.000 0.451 26 P HA 0.144 nan 4.420 nan 0.000 0.265 26 P C 0.702 177.856 177.300 -0.243 0.000 1.193 26 P CA -0.140 62.865 63.100 -0.159 0.000 0.765 26 P CB 0.477 32.066 31.700 -0.185 0.000 0.823 27 A N 4.056 126.795 122.820 -0.136 0.000 1.927 27 A HA -0.269 4.049 4.320 -0.003 0.000 0.220 27 A C 1.986 179.485 177.584 -0.142 0.000 1.185 27 A CA 2.043 53.992 52.037 -0.146 0.000 0.639 27 A CB -1.794 17.166 19.000 -0.066 0.000 0.820 27 A HN 0.815 nan 8.150 nan 0.000 0.451 28 H N -0.799 118.221 119.070 -0.084 0.000 2.489 28 H HA -0.045 4.509 4.556 -0.003 0.000 0.293 28 H C 1.515 176.812 175.328 -0.051 0.000 1.066 28 H CA 1.422 57.432 56.048 -0.063 0.000 1.305 28 H CB -0.329 29.412 29.762 -0.035 0.000 1.386 28 H HN 0.666 nan 8.280 nan 0.000 0.551 29 E N 0.987 120.858 120.200 -0.549 0.000 2.072 29 E HA -0.055 4.294 4.350 -0.003 0.000 0.191 29 E C 2.639 179.168 176.600 -0.118 0.000 0.985 29 E CA 0.953 57.200 56.400 -0.255 0.000 0.801 29 E CB 0.105 29.681 29.700 -0.207 0.000 0.750 29 E HN 0.434 nan 8.360 nan 0.000 0.452 30 L N 0.411 121.387 121.223 -0.411 0.000 2.046 30 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 30 L C 2.608 179.352 176.870 -0.211 0.000 1.077 30 L CA 1.243 55.758 54.840 -0.543 0.000 0.747 30 L CB -0.728 40.889 42.059 -0.737 0.000 0.896 30 L HN 0.217 nan 8.230 nan 0.000 0.432 31 G N -0.319 108.396 108.800 -0.142 0.000 2.422 31 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.218 31 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.218 31 G C 1.799 176.691 174.900 -0.014 0.000 1.146 31 G CA 0.778 45.839 45.100 -0.066 0.000 0.769 31 G HN 0.454 nan 8.290 nan 0.000 0.547 32 A N 0.276 123.108 122.820 0.020 0.000 1.902 32 A HA -0.021 4.297 4.320 -0.003 0.000 0.217 32 A C 2.516 180.127 177.584 0.046 0.000 1.181 32 A CA 2.425 54.489 52.037 0.045 0.000 0.623 32 A CB -0.907 18.137 19.000 0.073 0.000 0.818 32 A HN 0.285 nan 8.150 nan 0.000 0.443 33 T N -0.121 114.481 114.554 0.081 0.000 2.777 33 T HA -0.112 4.237 4.350 -0.003 0.000 0.266 33 T C 1.995 176.729 174.700 0.057 0.000 1.040 33 T CA 1.916 64.072 62.100 0.095 0.000 1.141 33 T CB -0.590 68.425 68.868 0.244 0.000 0.868 33 T HN 0.605 nan 8.240 nan 0.000 0.444 34 V N -0.020 119.913 119.914 0.031 0.000 2.548 34 V HA -0.007 4.112 4.120 -0.003 0.000 0.249 34 V C 2.197 178.300 176.094 0.014 0.000 1.055 34 V CA 1.143 63.453 62.300 0.018 0.000 1.065 34 V CB -1.032 30.788 31.823 -0.004 0.000 0.681 34 V HN 0.455 nan 8.190 nan 0.000 0.462 35 I N 1.249 121.823 120.570 0.007 0.000 2.179 35 I HA -0.205 3.963 4.170 -0.003 0.000 0.242 35 I C 2.852 178.976 176.117 0.012 0.000 1.088 35 I CA 1.999 63.301 61.300 0.003 0.000 1.357 35 I CB -0.592 37.408 38.000 -0.001 0.000 1.051 35 I HN 0.292 nan 8.210 nan 0.000 0.409 36 S N 0.741 116.451 115.700 0.017 0.000 2.383 36 S HA -0.203 4.265 4.470 -0.003 0.000 0.229 36 S C 2.227 176.839 174.600 0.020 0.000 1.030 36 S CA 1.395 59.605 58.200 0.016 0.000 1.002 36 S CB -0.407 62.802 63.200 0.015 0.000 0.829 36 S HN 0.558 nan 8.310 nan 0.000 0.467 37 A N 1.545 124.381 122.820 0.026 0.000 1.877 37 A HA -0.073 4.245 4.320 -0.003 0.000 0.216 37 A C 2.477 180.086 177.584 0.042 0.000 1.186 37 A CA 1.793 53.850 52.037 0.034 0.000 0.620 37 A CB -1.162 17.861 19.000 0.039 0.000 0.822 37 A HN 0.574 nan 8.150 nan 0.000 0.443 38 V N -1.648 118.290 119.914 0.040 0.000 2.490 38 V HA -0.206 3.912 4.120 -0.003 0.000 0.250 38 V C 2.252 178.365 176.094 0.033 0.000 1.061 38 V CA 1.993 64.320 62.300 0.044 0.000 1.064 38 V CB -0.987 30.855 31.823 0.033 0.000 0.670 38 V HN 0.449 nan 8.190 nan 0.000 0.461 39 L N -0.254 120.983 121.223 0.023 0.000 2.027 39 L HA -0.103 4.235 4.340 -0.003 0.000 0.206 39 L C 3.039 179.921 176.870 0.021 0.000 1.074 39 L CA 2.194 57.045 54.840 0.018 0.000 0.745 39 L CB -0.733 41.334 42.059 0.013 0.000 0.898 39 L HN 0.373 nan 8.230 nan 0.000 0.433 40 E N 0.558 120.772 120.200 0.023 0.000 2.085 40 E HA -0.231 4.118 4.350 -0.003 0.000 0.194 40 E C 2.335 178.954 176.600 0.031 0.000 0.994 40 E CA 1.376 57.790 56.400 0.024 0.000 0.801 40 E CB 0.092 29.805 29.700 0.022 0.000 0.743 40 E HN 0.423 nan 8.360 nan 0.000 0.453 41 R N -0.341 120.186 120.500 0.044 0.000 2.115 41 R HA -0.024 4.314 4.340 -0.003 0.000 0.230 41 R C 2.211 178.541 176.300 0.050 0.000 1.111 41 R CA 1.024 57.160 56.100 0.060 0.000 0.976 41 R CB -0.120 30.238 30.300 0.097 0.000 0.870 41 R HN 0.056 nan 8.270 nan 0.000 0.445 42 A N 0.119 122.961 122.820 0.038 0.000 2.169 42 A HA 0.180 4.498 4.320 -0.003 0.000 0.212 42 A C 1.413 179.009 177.584 0.021 0.000 1.153 42 A CA 0.740 52.793 52.037 0.026 0.000 0.756 42 A CB -0.133 18.878 19.000 0.019 0.000 0.813 42 A HN 0.422 nan 8.150 nan 0.000 0.471 43 G N -1.058 107.754 108.800 0.021 0.000 2.221 43 G HA2 -0.154 3.805 3.960 -0.003 0.000 0.265 43 G HA3 -0.154 3.805 3.960 -0.003 0.000 0.265 43 G C -0.027 174.880 174.900 0.013 0.000 1.041 43 G CA 0.320 45.430 45.100 0.016 0.000 0.807 43 G HN 0.864 nan 8.290 nan 0.000 0.502 44 V N 0.087 120.009 119.914 0.013 0.000 2.513 44 V HA 0.831 4.949 4.120 -0.003 0.000 0.299 44 V C 0.732 176.831 176.094 0.009 0.000 1.035 44 V CA -0.404 61.902 62.300 0.010 0.000 0.889 44 V CB 1.733 33.562 31.823 0.009 0.000 0.988 44 V HN 1.075 nan 8.190 nan 0.000 0.440 45 A N 3.207 126.032 122.820 0.008 0.000 2.316 45 A HA 0.721 5.039 4.320 -0.003 0.000 0.284 45 A C 1.442 179.030 177.584 0.007 0.000 1.115 45 A CA 0.235 52.276 52.037 0.007 0.000 0.812 45 A CB 0.892 19.896 19.000 0.007 0.000 1.064 45 A HN 1.352 nan 8.150 nan 0.000 0.489 46 A N 1.915 124.739 122.820 0.007 0.000 1.986 46 A HA -0.027 4.291 4.320 -0.003 0.000 0.220 46 A C 2.160 179.747 177.584 0.006 0.000 1.171 46 A CA 2.387 54.428 52.037 0.006 0.000 0.640 46 A CB -1.228 17.776 19.000 0.007 0.000 0.811 46 A HN 1.554 nan 8.150 nan 0.000 0.451 47 G N -0.631 108.173 108.800 0.006 0.000 2.479 47 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.220 47 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.220 47 G C 1.256 176.160 174.900 0.007 0.000 1.115 47 G CA 0.949 46.053 45.100 0.007 0.000 0.757 47 G HN 0.727 nan 8.290 nan 0.000 0.560 48 E N -0.472 119.732 120.200 0.007 0.000 2.478 48 E HA 0.125 4.474 4.350 -0.003 0.000 0.194 48 E C 0.195 176.800 176.600 0.007 0.000 1.045 48 E CA -0.398 56.006 56.400 0.007 0.000 0.868 48 E CB 0.609 30.313 29.700 0.007 0.000 0.885 48 E HN 0.206 nan 8.360 nan 0.000 0.505 49 V N 2.093 122.011 119.914 0.007 0.000 2.583 49 V HA -0.006 4.113 4.120 -0.003 0.000 0.287 49 V C 0.740 176.840 176.094 0.011 0.000 1.051 49 V CA 0.209 62.512 62.300 0.006 0.000 1.010 49 V CB 1.267 33.090 31.823 0.002 0.000 0.988 49 V HN 0.177 nan 8.190 nan 0.000 0.478 50 N N 2.572 121.281 118.700 0.014 0.000 2.368 50 N HA 0.101 4.839 4.740 -0.003 0.000 0.178 50 N C 0.317 175.850 175.510 0.038 0.000 1.021 50 N CA 0.253 53.317 53.050 0.025 0.000 0.875 50 N CB 0.547 39.049 38.487 0.026 0.000 1.020 50 N HN 0.796 nan 8.380 nan 0.000 0.433 51 E N 0.147 120.367 120.200 0.034 0.000 2.352 51 E HA 0.367 4.715 4.350 -0.003 0.000 0.280 51 E C -1.868 174.723 176.600 -0.016 0.000 0.930 51 E CA -0.542 55.888 56.400 0.049 0.000 0.765 51 E CB 2.062 31.834 29.700 0.121 0.000 1.219 51 E HN -0.258 nan 8.360 nan 0.000 0.434 52 V N 5.033 124.918 119.914 -0.049 0.000 2.459 52 V HA 0.507 4.626 4.120 -0.003 0.000 0.295 52 V C -0.268 175.639 176.094 -0.312 0.000 1.029 52 V CA -0.515 61.707 62.300 -0.130 0.000 0.874 52 V CB 1.389 33.164 31.823 -0.081 0.000 0.985 52 V HN 0.562 nan 8.190 nan 0.000 0.438 53 I N 6.247 126.565 120.570 -0.420 0.000 2.468 53 I HA 0.468 4.637 4.170 -0.003 0.000 0.284 53 I C -0.993 174.836 176.117 -0.480 0.000 1.038 53 I CA -0.239 60.606 61.300 -0.757 0.000 1.083 53 I CB 1.598 39.047 38.000 -0.919 0.000 1.223 53 I HN 0.328 nan 8.210 nan 0.000 0.443 54 L N 5.480 126.462 121.223 -0.402 0.000 2.349 54 L HA 0.595 4.934 4.340 -0.003 0.000 0.278 54 L C 0.630 177.388 176.870 -0.186 0.000 0.996 54 L CA -0.624 54.075 54.840 -0.236 0.000 0.825 54 L CB 1.992 43.959 42.059 -0.154 0.000 1.243 54 L HN 0.639 nan 8.230 nan 0.000 0.412 55 G N 2.120 110.829 108.800 -0.152 0.000 2.442 55 G HA2 0.409 4.367 3.960 -0.003 0.000 0.249 55 G HA3 0.409 4.367 3.960 -0.003 0.000 0.249 55 G C -0.808 174.048 174.900 -0.074 0.000 1.263 55 G CA 0.027 45.068 45.100 -0.099 0.000 0.846 55 G HN 0.633 nan 8.290 nan 0.000 0.555 56 Q N 1.202 120.974 119.800 -0.046 0.000 2.429 56 Q HA 0.241 4.579 4.340 -0.003 0.000 0.247 56 Q C -0.621 175.367 176.000 -0.020 0.000 0.915 56 Q CA -0.696 55.084 55.803 -0.038 0.000 0.971 56 Q CB 1.769 30.489 28.738 -0.030 0.000 1.468 56 Q HN 0.305 nan 8.270 nan 0.000 0.439 57 V N 4.028 123.926 119.914 -0.027 0.000 3.307 57 V HA 0.140 4.258 4.120 -0.003 0.000 0.253 57 V C 0.533 176.621 176.094 -0.011 0.000 1.149 57 V CA 0.673 62.963 62.300 -0.016 0.000 1.112 57 V CB 0.332 32.140 31.823 -0.026 0.000 0.777 57 V HN 0.678 nan 8.190 nan 0.000 0.464 58 L N 2.027 123.242 121.223 -0.014 0.000 2.594 58 L HA 0.322 4.661 4.340 -0.003 0.000 0.245 58 L C -1.799 175.073 176.870 0.002 0.000 1.460 58 L CA -0.709 54.127 54.840 -0.006 0.000 0.865 58 L CB 1.392 43.445 42.059 -0.009 0.000 1.131 58 L HN 0.130 nan 8.230 nan 0.000 0.506 59 P HA 0.022 nan 4.420 nan 0.000 0.249 59 P C 0.687 177.999 177.300 0.020 0.000 1.229 59 P CA 0.143 63.252 63.100 0.015 0.000 0.788 59 P CB 0.328 32.037 31.700 0.015 0.000 1.072 60 A N 0.653 123.484 122.820 0.019 0.000 2.524 60 A HA 0.425 4.743 4.320 -0.003 0.000 0.250 60 A C 1.594 179.196 177.584 0.030 0.000 1.078 60 A CA 0.699 52.750 52.037 0.023 0.000 0.761 60 A CB -1.133 17.881 19.000 0.023 0.000 1.012 60 A HN 0.357 nan 8.150 nan 0.000 0.500 61 G N 1.623 110.442 108.800 0.031 0.000 2.205 61 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.261 61 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.261 61 G C 0.760 175.682 174.900 0.037 0.000 0.980 61 G CA 0.857 45.978 45.100 0.034 0.000 0.632 61 G HN 0.910 nan 8.290 nan 0.000 0.533 62 E N 0.454 120.676 120.200 0.037 0.000 2.481 62 E HA 0.410 4.758 4.350 -0.003 0.000 0.195 62 E C 1.444 178.058 176.600 0.023 0.000 1.047 62 E CA 1.121 57.552 56.400 0.052 0.000 0.867 62 E CB -0.167 29.574 29.700 0.068 0.000 0.858 62 E HN 1.771 nan 8.360 nan 0.000 0.513 63 G N 0.697 109.502 108.800 0.009 0.000 2.710 63 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.668 63 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.668 63 G C -0.872 174.015 174.900 -0.021 0.000 1.320 63 G CA -0.505 44.589 45.100 -0.011 0.000 0.860 63 G HN 0.249 nan 8.290 nan 0.000 0.538 64 Q N 0.351 120.136 119.800 -0.025 0.000 2.247 64 Q HA 0.171 4.510 4.340 -0.003 0.000 0.288 64 Q C 1.067 177.050 176.000 -0.029 0.000 1.079 64 Q CA 0.804 56.596 55.803 -0.019 0.000 0.932 64 Q CB 0.144 28.872 28.738 -0.017 0.000 1.133 64 Q HN 0.953 nan 8.270 nan 0.000 0.377 65 N N 3.718 122.413 118.700 -0.007 0.000 2.652 65 N HA -0.170 4.569 4.740 -0.003 0.000 0.281 65 N C -2.336 173.160 175.510 -0.023 0.000 1.084 65 N CA 0.023 53.076 53.050 0.005 0.000 0.775 65 N CB -0.121 38.381 38.487 0.024 0.000 0.923 65 N HN 0.402 nan 8.380 nan 0.000 0.558 66 P HA -0.141 nan 4.420 nan 0.000 0.218 66 P C 1.202 178.481 177.300 -0.034 0.000 1.146 66 P CA 1.979 65.046 63.100 -0.055 0.000 0.813 66 P CB -0.042 31.661 31.700 0.004 0.000 0.778 67 A N 0.017 122.826 122.820 -0.018 0.000 1.892 67 A HA -0.275 4.044 4.320 -0.003 0.000 0.218 67 A C 2.415 179.985 177.584 -0.023 0.000 1.188 67 A CA 2.282 54.301 52.037 -0.029 0.000 0.631 67 A CB -1.161 17.812 19.000 -0.046 0.000 0.822 67 A HN 0.034 nan 8.150 nan 0.000 0.447 68 R N -0.043 120.448 120.500 -0.014 0.000 2.096 68 R HA -0.107 4.231 4.340 -0.003 0.000 0.235 68 R C 2.257 178.532 176.300 -0.042 0.000 1.127 68 R CA 2.065 58.157 56.100 -0.013 0.000 0.968 68 R CB -0.651 29.647 30.300 -0.003 0.000 0.861 68 R HN 0.721 nan 8.270 nan 0.000 0.440 69 Q N -0.683 119.059 119.800 -0.097 0.000 2.084 69 Q HA -0.104 4.234 4.340 -0.003 0.000 0.202 69 Q C 2.082 178.051 176.000 -0.053 0.000 0.978 69 Q CA 1.696 57.389 55.803 -0.184 0.000 0.844 69 Q CB -0.223 28.199 28.738 -0.527 0.000 0.898 69 Q HN 0.462 nan 8.270 nan 0.000 0.426 70 A N 1.155 123.987 122.820 0.021 0.000 1.902 70 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 70 A C 2.304 179.911 177.584 0.039 0.000 1.181 70 A CA 1.596 53.683 52.037 0.084 0.000 0.623 70 A CB -0.742 18.292 19.000 0.057 0.000 0.818 70 A HN 0.395 nan 8.150 nan 0.000 0.443 71 A N -0.919 121.907 122.820 0.010 0.000 1.873 71 A HA -0.080 4.238 4.320 -0.003 0.000 0.215 71 A C 2.193 179.784 177.584 0.011 0.000 1.186 71 A CA 1.863 53.903 52.037 0.004 0.000 0.616 71 A CB -0.460 18.538 19.000 -0.003 0.000 0.823 71 A HN 0.421 nan 8.150 nan 0.000 0.442 72 M N -0.754 118.850 119.600 0.007 0.000 2.175 72 M HA -0.083 4.396 4.480 -0.003 0.000 0.264 72 M C 2.061 178.373 176.300 0.020 0.000 1.063 72 M CA 1.720 57.025 55.300 0.008 0.000 1.119 72 M CB -0.855 31.742 32.600 -0.004 0.000 1.377 72 M HN 0.402 nan 8.290 nan 0.000 0.415 73 K N 1.093 121.517 120.400 0.039 0.000 2.148 73 K HA 0.042 4.360 4.320 -0.003 0.000 0.204 73 K C 1.644 178.267 176.600 0.038 0.000 1.050 73 K CA 1.533 57.853 56.287 0.055 0.000 0.942 73 K CB -0.459 32.108 32.500 0.111 0.000 0.724 73 K HN 0.202 nan 8.250 nan 0.000 0.446 74 A N -0.522 122.318 122.820 0.033 0.000 2.235 74 A HA 0.265 4.583 4.320 -0.003 0.000 0.208 74 A C 1.379 178.972 177.584 0.015 0.000 1.172 74 A CA 0.876 52.926 52.037 0.022 0.000 0.786 74 A CB -0.737 18.275 19.000 0.019 0.000 0.804 74 A HN 0.548 nan 8.150 nan 0.000 0.479 75 G N -1.587 107.221 108.800 0.014 0.000 2.141 75 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.242 75 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.242 75 G C 0.190 175.095 174.900 0.008 0.000 0.982 75 G CA 0.092 45.198 45.100 0.010 0.000 0.662 75 G HN 0.789 nan 8.290 nan 0.000 0.527 76 V N 2.851 122.771 119.914 0.009 0.000 2.655 76 V HA 0.340 4.459 4.120 -0.003 0.000 0.300 76 V C -0.719 175.380 176.094 0.008 0.000 1.044 76 V CA -0.777 61.528 62.300 0.007 0.000 1.095 76 V CB 0.917 32.744 31.823 0.006 0.000 0.952 76 V HN 0.291 nan 8.190 nan 0.000 0.485 77 P HA 0.066 nan 4.420 nan 0.000 0.272 77 P C 0.486 177.791 177.300 0.010 0.000 1.230 77 P CA -0.327 62.778 63.100 0.009 0.000 0.788 77 P CB 0.491 32.197 31.700 0.009 0.000 0.949 78 Q N 0.635 120.440 119.800 0.008 0.000 2.291 78 Q HA -0.191 4.148 4.340 -0.003 0.000 0.206 78 Q C 0.783 176.790 176.000 0.011 0.000 0.976 78 Q CA 1.614 57.422 55.803 0.009 0.000 0.875 78 Q CB -0.445 28.297 28.738 0.006 0.000 0.927 78 Q HN 0.376 nan 8.270 nan 0.000 0.450 79 E N 1.414 121.621 120.200 0.011 0.000 2.358 79 E HA 0.119 4.467 4.350 -0.003 0.000 0.195 79 E C 0.535 177.145 176.600 0.018 0.000 1.010 79 E CA 0.692 57.099 56.400 0.013 0.000 0.856 79 E CB 0.044 29.751 29.700 0.011 0.000 0.795 79 E HN 0.520 nan 8.360 nan 0.000 0.504 80 A N 0.697 123.529 122.820 0.020 0.000 2.310 80 A HA 0.437 4.755 4.320 -0.003 0.000 0.260 80 A C 0.657 178.265 177.584 0.040 0.000 1.112 80 A CA 0.115 52.170 52.037 0.029 0.000 0.804 80 A CB 0.167 19.182 19.000 0.024 0.000 1.081 80 A HN 0.197 nan 8.150 nan 0.000 0.499 81 T N -2.916 111.676 114.554 0.063 0.000 2.910 81 T HA 0.838 5.186 4.350 -0.003 0.000 0.287 81 T C -0.484 174.291 174.700 0.125 0.000 1.050 81 T CA -0.145 62.011 62.100 0.093 0.000 1.011 81 T CB 1.745 70.682 68.868 0.114 0.000 1.195 81 T HN 2.135 nan 8.240 nan 0.000 0.540 82 A N 0.876 123.802 122.820 0.175 0.000 2.589 82 A HA 0.779 5.097 4.320 -0.003 0.000 0.296 82 A C -1.805 175.951 177.584 0.286 0.000 1.062 82 A CA -1.056 51.063 52.037 0.136 0.000 0.686 82 A CB 1.342 20.369 19.000 0.044 0.000 1.282 82 A HN 1.275 nan 8.150 nan 0.000 0.404 83 W N 0.714 122.001 121.300 -0.022 0.000 3.153 83 W HA 0.675 5.336 4.660 0.000 0.000 0.316 83 W C -0.400 176.105 176.519 -0.023 0.000 1.255 83 W CA -0.724 56.608 57.345 -0.022 0.000 1.192 83 W CB 0.834 30.281 29.460 -0.021 0.000 1.400 83 W HN 1.316 nan 8.180 nan 0.000 0.568 84 G N 1.399 110.330 108.800 0.218 0.000 2.434 84 G HA2 0.802 4.761 3.960 -0.003 0.000 0.330 84 G HA3 0.802 4.761 3.960 -0.003 0.000 0.330 84 G C -1.037 173.980 174.900 0.194 0.000 1.155 84 G CA -0.863 44.284 45.100 0.078 0.000 0.917 84 G HN 0.620 nan 8.290 nan 0.000 0.493 85 M N -0.395 119.248 119.600 0.072 0.000 2.683 85 M HA 0.677 5.155 4.480 -0.003 0.000 0.274 85 M C -1.431 174.900 176.300 0.052 0.000 1.272 85 M CA -1.337 54.040 55.300 0.128 0.000 0.833 85 M CB 2.156 34.876 32.600 0.200 0.000 1.708 85 M HN 0.364 nan 8.290 nan 0.000 0.463 86 N N 0.584 119.324 118.700 0.067 0.000 2.571 86 N HA 0.329 5.067 4.740 -0.003 0.000 0.286 86 N C -1.986 173.558 175.510 0.056 0.000 1.138 86 N CA -0.078 52.998 53.050 0.044 0.000 0.859 86 N CB 1.713 40.223 38.487 0.039 0.000 1.414 86 N HN 0.901 nan 8.380 nan 0.000 0.529 87 Q N 5.335 125.165 119.800 0.051 0.000 2.470 87 Q HA 0.365 4.704 4.340 -0.003 0.000 0.389 87 Q C -0.312 175.726 176.000 0.063 0.000 0.888 87 Q CA -0.389 55.454 55.803 0.067 0.000 1.106 87 Q CB -0.000 28.785 28.738 0.078 0.000 1.368 87 Q HN 0.761 nan 8.270 nan 0.000 0.403 91 S N 0.886 116.597 115.700 0.017 0.000 2.356 91 S HA -0.030 4.439 4.470 -0.003 0.000 0.223 91 S C 2.492 177.065 174.600 -0.044 0.000 1.032 91 S CA 1.824 60.017 58.200 -0.012 0.000 1.005 91 S CB -0.469 62.718 63.200 -0.023 0.000 0.867 91 S HN 0.658 nan 8.310 nan 0.000 0.449 92 G N 1.363 110.136 108.800 -0.045 0.000 2.442 92 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.219 92 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.219 92 G C 1.377 176.243 174.900 -0.057 0.000 1.141 92 G CA 0.802 45.867 45.100 -0.060 0.000 0.763 92 G HN 0.387 nan 8.290 nan 0.000 0.554 93 L N 0.394 121.603 121.223 -0.024 0.000 2.044 93 L HA 0.210 4.548 4.340 -0.003 0.000 0.205 93 L C 2.719 179.550 176.870 -0.064 0.000 1.075 93 L CA 1.683 56.512 54.840 -0.019 0.000 0.747 93 L CB -0.590 41.490 42.059 0.035 0.000 0.903 93 L HN 0.188 nan 8.230 nan 0.000 0.435 94 R N 0.174 120.640 120.500 -0.056 0.000 2.105 94 R HA -0.098 4.241 4.340 -0.003 0.000 0.239 94 R C 2.126 178.305 176.300 -0.201 0.000 1.135 94 R CA 1.624 57.650 56.100 -0.123 0.000 0.967 94 R CB -0.860 29.418 30.300 -0.038 0.000 0.861 94 R HN 0.446 nan 8.270 nan 0.000 0.442 95 A N -0.243 122.474 122.820 -0.171 0.000 1.908 95 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 95 A C 2.301 179.744 177.584 -0.234 0.000 1.181 95 A CA 1.911 53.808 52.037 -0.233 0.000 0.627 95 A CB -0.763 18.090 19.000 -0.245 0.000 0.818 95 A HN 0.195 nan 8.150 nan 0.000 0.445 96 V N -0.215 119.585 119.914 -0.191 0.000 2.343 96 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 96 V C 3.031 178.982 176.094 -0.238 0.000 1.051 96 V CA 1.951 64.146 62.300 -0.175 0.000 1.036 96 V CB -1.343 30.412 31.823 -0.114 0.000 0.654 96 V HN 0.627 nan 8.190 nan 0.000 0.451 97 A N -0.248 122.352 122.820 -0.366 0.000 1.902 97 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 97 A C 2.231 179.491 177.584 -0.540 0.000 1.181 97 A CA 1.741 53.377 52.037 -0.667 0.000 0.623 97 A CB -0.532 17.671 19.000 -1.329 0.000 0.818 97 A HN 0.504 nan 8.150 nan 0.000 0.443 98 L N -0.760 120.236 121.223 -0.377 0.000 2.083 98 L HA -0.113 4.226 4.340 -0.003 0.000 0.209 98 L C 2.817 179.634 176.870 -0.088 0.000 1.083 98 L CA 0.984 55.724 54.840 -0.167 0.000 0.752 98 L CB -0.701 41.327 42.059 -0.052 0.000 0.899 98 L HN 0.498 nan 8.230 nan 0.000 0.433 99 G N -0.458 108.261 108.800 -0.136 0.000 2.421 99 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.216 99 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.216 99 G C 1.598 176.458 174.900 -0.066 0.000 1.171 99 G CA 0.659 45.706 45.100 -0.088 0.000 0.775 99 G HN 0.172 nan 8.290 nan 0.000 0.543 100 M N 0.581 120.117 119.600 -0.106 0.000 2.106 100 M HA -0.140 4.338 4.480 -0.003 0.000 0.259 100 M C 2.533 178.809 176.300 -0.040 0.000 1.068 100 M CA 1.784 57.039 55.300 -0.075 0.000 1.100 100 M CB -0.669 31.867 32.600 -0.107 0.000 1.351 100 M HN 0.363 nan 8.290 nan 0.000 0.404 101 Q N -0.387 119.382 119.800 -0.051 0.000 2.170 101 Q HA -0.199 4.139 4.340 -0.003 0.000 0.203 101 Q C 2.000 178.016 176.000 0.026 0.000 0.976 101 Q CA 1.308 57.113 55.803 0.003 0.000 0.858 101 Q CB -0.154 28.591 28.738 0.011 0.000 0.907 101 Q HN 0.572 nan 8.270 nan 0.000 0.433 102 Q N 0.516 120.335 119.800 0.031 0.000 2.084 102 Q HA -0.122 4.217 4.340 -0.003 0.000 0.202 102 Q C 2.116 178.134 176.000 0.030 0.000 0.978 102 Q CA 1.293 57.124 55.803 0.047 0.000 0.844 102 Q CB -0.276 28.507 28.738 0.074 0.000 0.898 102 Q HN 0.486 nan 8.270 nan 0.000 0.426 103 I N 0.595 121.176 120.570 0.018 0.000 2.252 103 I HA -0.198 3.971 4.170 -0.003 0.000 0.245 103 I C 2.318 178.446 176.117 0.018 0.000 1.102 103 I CA 1.017 62.325 61.300 0.015 0.000 1.385 103 I CB -0.464 37.540 38.000 0.006 0.000 1.064 103 I HN 0.048 nan 8.210 nan 0.000 0.414 104 A N 0.712 123.545 122.820 0.021 0.000 1.969 104 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 104 A C 2.287 179.888 177.584 0.028 0.000 1.169 104 A CA 2.135 54.188 52.037 0.027 0.000 0.635 104 A CB -1.039 17.984 19.000 0.039 0.000 0.810 104 A HN 0.525 nan 8.150 nan 0.000 0.445 105 T N -4.455 110.116 114.554 0.029 0.000 3.144 105 T HA 0.406 4.755 4.350 -0.003 0.000 0.249 105 T C 1.271 175.983 174.700 0.020 0.000 1.089 105 T CA 1.003 63.118 62.100 0.026 0.000 0.989 105 T CB -0.046 68.839 68.868 0.028 0.000 0.992 105 T HN 1.669 nan 8.240 nan 0.000 0.540 106 G N 1.498 110.310 108.800 0.020 0.000 2.148 106 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.254 106 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.254 106 G C 0.469 175.379 174.900 0.017 0.000 0.981 106 G CA 0.275 45.385 45.100 0.017 0.000 0.670 106 G HN 0.547 nan 8.290 nan 0.000 0.528 107 D N 0.114 120.526 120.400 0.021 0.000 2.333 107 D HA 0.423 5.062 4.640 -0.003 0.000 0.208 107 D C 1.357 177.673 176.300 0.027 0.000 0.984 107 D CA 1.411 55.424 54.000 0.022 0.000 0.873 107 D CB 0.484 41.298 40.800 0.023 0.000 0.935 107 D HN 0.960 nan 8.370 nan 0.000 0.521 108 A N -0.764 122.072 122.820 0.027 0.000 2.594 108 A HA 0.549 4.867 4.320 -0.003 0.000 0.291 108 A C 0.357 177.953 177.584 0.019 0.000 1.105 108 A CA -0.421 51.632 52.037 0.027 0.000 0.694 108 A CB 1.660 20.683 19.000 0.039 0.000 1.291 108 A HN -0.124 nan 8.150 nan 0.000 0.410 109 S N -0.435 115.274 115.700 0.016 0.000 2.566 109 S HA 0.390 4.858 4.470 -0.003 0.000 0.234 109 S C 0.297 174.901 174.600 0.007 0.000 1.075 109 S CA 0.537 58.744 58.200 0.011 0.000 0.926 109 S CB 0.050 63.256 63.200 0.010 0.000 0.811 109 S HN 0.539 nan 8.310 nan 0.000 0.518 110 I N 2.663 123.237 120.570 0.007 0.000 2.478 110 I HA 0.415 4.583 4.170 -0.003 0.000 0.287 110 I C -1.421 174.695 176.117 -0.001 0.000 1.042 110 I CA -0.430 60.870 61.300 0.001 0.000 1.067 110 I CB 1.860 39.861 38.000 0.002 0.000 1.233 110 I HN 0.066 nan 8.210 nan 0.000 0.431 111 I N 6.492 127.055 120.570 -0.012 0.000 2.569 111 I HA 0.415 4.583 4.170 -0.003 0.000 0.296 111 I C -0.190 175.901 176.117 -0.042 0.000 1.028 111 I CA -0.885 60.398 61.300 -0.027 0.000 1.082 111 I CB 2.347 40.325 38.000 -0.036 0.000 1.264 111 I HN 0.114 nan 8.210 nan 0.000 0.429 112 V N 4.863 124.743 119.914 -0.056 0.000 2.347 112 V HA 0.744 4.862 4.120 -0.003 0.000 0.280 112 V C 0.279 176.307 176.094 -0.109 0.000 1.021 112 V CA -0.427 61.834 62.300 -0.065 0.000 0.847 112 V CB 1.297 33.090 31.823 -0.049 0.000 0.990 112 V HN 0.892 nan 8.190 nan 0.000 0.444 113 A N 3.671 126.423 122.820 -0.113 0.000 2.414 113 A HA 1.045 5.363 4.320 -0.003 0.000 0.306 113 A C 0.178 177.686 177.584 -0.127 0.000 1.054 113 A CA 0.154 52.095 52.037 -0.160 0.000 0.724 113 A CB 2.123 21.015 19.000 -0.180 0.000 1.267 113 A HN 1.266 nan 8.150 nan 0.000 0.418 114 G N -0.348 108.364 108.800 -0.146 0.000 2.539 114 G HA2 0.681 4.639 3.960 -0.003 0.000 0.138 114 G HA3 0.681 4.639 3.960 -0.003 0.000 0.138 114 G C -0.191 174.639 174.900 -0.117 0.000 1.148 114 G CA 0.517 45.553 45.100 -0.107 0.000 1.057 114 G HN 1.948 nan 8.290 nan 0.000 0.511 115 G N -0.750 107.993 108.800 -0.094 0.000 2.649 115 G HA2 0.769 4.728 3.960 -0.003 0.000 0.290 115 G HA3 0.769 4.728 3.960 -0.003 0.000 0.290 115 G C -0.830 174.017 174.900 -0.089 0.000 1.426 115 G CA 0.036 45.079 45.100 -0.095 0.000 0.794 115 G HN 1.549 nan 8.290 nan 0.000 0.483 116 M N -0.704 118.843 119.600 -0.090 0.000 2.465 116 M HA 0.900 5.378 4.480 -0.003 0.000 0.284 116 M C -1.898 174.348 176.300 -0.090 0.000 1.212 116 M CA -0.905 54.336 55.300 -0.097 0.000 0.910 116 M CB 2.790 35.334 32.600 -0.094 0.000 1.725 116 M HN 0.463 nan 8.290 nan 0.000 0.477 117 E N 0.957 121.097 120.200 -0.100 0.000 2.343 117 E HA 0.459 4.807 4.350 -0.003 0.000 0.286 117 E C -1.955 174.603 176.600 -0.070 0.000 0.915 117 E CA -0.129 56.223 56.400 -0.081 0.000 0.784 117 E CB 2.438 32.083 29.700 -0.092 0.000 1.251 117 E HN 0.718 nan 8.360 nan 0.000 0.407 118 S N 5.204 120.876 115.700 -0.046 0.000 2.577 118 S HA 0.298 4.766 4.470 -0.003 0.000 0.294 118 S C 0.733 175.351 174.600 0.031 0.000 1.161 118 S CA -0.392 57.800 58.200 -0.012 0.000 1.143 118 S CB 0.198 63.377 63.200 -0.034 0.000 0.991 118 S HN 0.707 nan 8.310 nan 0.000 0.475 119 M N 2.533 122.175 119.600 0.071 0.000 2.254 119 M HA -0.034 4.444 4.480 -0.003 0.000 0.265 119 M C 2.232 178.707 176.300 0.292 0.000 1.066 119 M CA 1.001 56.386 55.300 0.142 0.000 1.123 119 M CB -0.416 32.240 32.600 0.093 0.000 1.388 119 M HN 0.578 nan 8.290 nan 0.000 0.425 120 S N 0.471 116.304 115.700 0.222 0.000 2.370 120 S HA -0.066 4.402 4.470 -0.003 0.000 0.226 120 S C 1.760 176.364 174.600 0.006 0.000 1.033 120 S CA 1.180 59.390 58.200 0.016 0.000 1.011 120 S CB -0.135 63.017 63.200 -0.079 0.000 0.852 120 S HN 0.420 nan 8.310 nan 0.000 0.457 121 M N 0.904 120.521 119.600 0.028 0.000 2.561 121 M HA 0.287 4.765 4.480 -0.003 0.000 0.238 121 M C 0.722 177.042 176.300 0.034 0.000 1.131 121 M CA -0.157 55.154 55.300 0.018 0.000 1.046 121 M CB -1.341 31.264 32.600 0.008 0.000 1.532 121 M HN 0.160 nan 8.290 nan 0.000 0.497 122 A N 3.293 126.141 122.820 0.048 0.000 2.492 122 A HA 0.372 4.691 4.320 -0.003 0.000 0.254 122 A C -2.004 175.592 177.584 0.021 0.000 1.091 122 A CA -0.749 51.306 52.037 0.030 0.000 0.768 122 A CB -0.650 18.366 19.000 0.027 0.000 1.028 122 A HN 0.151 nan 8.150 nan 0.000 0.498 123 P HA 0.404 nan 4.420 nan 0.000 0.281 123 P C -0.824 176.478 177.300 0.003 0.000 1.281 123 P CA -0.354 62.782 63.100 0.059 0.000 0.811 123 P CB 0.624 32.367 31.700 0.072 0.000 1.154 124 H N -1.333 117.771 119.070 0.056 0.000 2.472 124 H HA 0.504 5.058 4.556 -0.002 0.000 0.335 124 H C 0.158 175.528 175.328 0.069 0.000 1.136 124 H CA 0.045 56.131 56.048 0.063 0.000 1.264 124 H CB 0.562 30.360 29.762 0.060 0.000 1.486 124 H HN 0.617 nan 8.280 nan 0.000 0.517 125 C N 0.932 120.346 119.300 0.190 0.000 3.090 125 C HA 0.978 5.436 4.460 -0.003 0.000 0.305 125 C C -0.909 174.179 174.990 0.165 0.000 1.292 125 C CA -0.730 58.376 59.018 0.146 0.000 1.482 125 C CB 0.694 28.492 27.740 0.096 0.000 1.897 125 C HN 1.011 nan 8.230 nan 0.000 0.469 126 A N 0.957 123.867 122.820 0.150 0.000 2.488 126 A HA 0.627 4.945 4.320 -0.003 0.000 0.295 126 A C -1.051 176.583 177.584 0.084 0.000 1.045 126 A CA -0.206 51.921 52.037 0.149 0.000 0.703 126 A CB 0.634 19.776 19.000 0.237 0.000 1.271 126 A HN 1.287 nan 8.150 nan 0.000 0.400 127 H N 3.566 122.620 119.070 -0.027 0.000 2.944 127 H HA 0.405 4.961 4.556 -0.001 0.000 0.278 127 H C -0.574 174.677 175.328 -0.128 0.000 1.083 127 H CA 0.254 56.267 56.048 -0.058 0.000 1.479 127 H CB 0.553 30.290 29.762 -0.042 0.000 1.486 127 H HN 0.578 nan 8.280 nan 0.000 0.493 128 L N 5.133 126.085 121.223 -0.452 0.000 3.016 128 L HA 0.195 4.534 4.340 -0.003 0.000 0.267 128 L C 2.233 178.858 176.870 -0.408 0.000 1.182 128 L CA -0.129 54.452 54.840 -0.431 0.000 0.997 128 L CB 0.244 42.137 42.059 -0.277 0.000 1.354 128 L HN 0.552 nan 8.230 nan 0.000 0.569 129 R N 0.460 120.631 120.500 -0.548 0.000 2.092 129 R HA -0.042 4.296 4.340 -0.003 0.000 0.231 129 R C 2.098 178.262 176.300 -0.225 0.000 1.119 129 R CA 1.407 57.325 56.100 -0.304 0.000 0.970 129 R CB -0.312 29.873 30.300 -0.192 0.000 0.864 129 R HN 0.349 nan 8.270 nan 0.000 0.440 130 G N 0.294 108.930 108.800 -0.273 0.000 2.744 130 G HA2 0.227 4.186 3.960 -0.003 0.000 0.211 130 G HA3 0.227 4.186 3.960 -0.003 0.000 0.211 130 G C 0.519 175.339 174.900 -0.134 0.000 1.143 130 G CA 0.388 45.404 45.100 -0.140 0.000 0.788 130 G HN 0.578 nan 8.290 nan 0.000 0.534 131 G N -1.568 107.121 108.800 -0.186 0.000 2.814 131 G HA2 0.013 3.972 3.960 -0.003 0.000 0.677 131 G HA3 0.013 3.972 3.960 -0.003 0.000 0.677 131 G C -0.620 174.177 174.900 -0.171 0.000 1.429 131 G CA -0.373 44.632 45.100 -0.158 0.000 0.868 131 G HN 0.922 nan 8.290 nan 0.000 0.553 132 V N 1.148 120.973 119.914 -0.147 0.000 2.380 132 V HA 0.318 4.436 4.120 -0.003 0.000 0.268 132 V C 1.240 177.326 176.094 -0.013 0.000 1.008 132 V CA -0.061 62.179 62.300 -0.100 0.000 0.823 132 V CB 0.955 32.682 31.823 -0.160 0.000 1.053 132 V HN 0.883 nan 8.190 nan 0.000 0.446 133 K N 2.924 123.318 120.400 -0.010 0.000 2.152 133 K HA 0.025 4.344 4.320 -0.003 0.000 0.206 133 K C 0.613 177.228 176.600 0.024 0.000 1.048 133 K CA 1.771 58.060 56.287 0.004 0.000 0.933 133 K CB 0.083 32.583 32.500 -0.000 0.000 0.721 133 K HN 0.780 nan 8.250 nan 0.000 0.447 134 M N -2.824 116.799 119.600 0.039 0.000 2.523 134 M HA 0.435 4.913 4.480 -0.003 0.000 0.287 134 M C -1.138 175.201 176.300 0.065 0.000 1.160 134 M CA -0.226 55.103 55.300 0.048 0.000 0.902 134 M CB 2.121 34.740 32.600 0.032 0.000 1.752 134 M HN 0.124 nan 8.290 nan 0.000 0.504 135 G N 1.778 110.620 108.800 0.069 0.000 2.662 135 G HA2 0.009 3.967 3.960 -0.003 0.000 0.686 135 G HA3 0.009 3.967 3.960 -0.003 0.000 0.686 135 G C -1.631 173.336 174.900 0.110 0.000 1.271 135 G CA -0.439 44.705 45.100 0.073 0.000 0.816 135 G HN 0.999 nan 8.290 nan 0.000 0.608 136 D N -0.315 120.125 120.400 0.066 0.000 2.357 136 D HA 0.638 5.277 4.640 -0.003 0.000 0.242 136 D C 0.589 176.965 176.300 0.125 0.000 1.153 136 D CA 0.976 54.986 54.000 0.016 0.000 0.918 136 D CB 0.626 41.403 40.800 -0.040 0.000 1.181 136 D HN 0.746 nan 8.370 nan 0.000 0.435 137 F N -2.541 117.419 119.950 0.016 0.000 2.626 137 F HA 0.542 5.067 4.527 -0.002 0.000 0.311 137 F C -0.602 175.215 175.800 0.029 0.000 1.088 137 F CA -1.349 56.665 58.000 0.023 0.000 0.949 137 F CB 1.196 40.209 39.000 0.022 0.000 1.322 137 F HN -0.118 nan 8.300 nan 0.000 0.461 138 K N 2.661 123.201 120.400 0.233 0.000 2.234 138 K HA 0.415 4.734 4.320 -0.003 0.000 0.282 138 K C -0.694 176.050 176.600 0.240 0.000 1.039 138 K CA -0.675 55.697 56.287 0.142 0.000 0.928 138 K CB 1.055 33.635 32.500 0.133 0.000 1.039 138 K HN 0.530 nan 8.250 nan 0.000 0.470 139 M N 4.303 123.981 119.600 0.130 0.000 2.084 139 M HA 0.250 4.729 4.480 -0.003 0.000 0.351 139 M C -0.331 176.110 176.300 0.235 0.000 1.240 139 M CA -0.650 54.763 55.300 0.188 0.000 1.083 139 M CB 0.538 33.193 32.600 0.091 0.000 1.593 139 M HN 0.373 nan 8.290 nan 0.000 0.463 140 I N 2.885 123.590 120.570 0.225 0.000 2.371 140 I HA 0.084 4.252 4.170 -0.003 0.000 0.290 140 I C 0.623 176.805 176.117 0.109 0.000 1.028 140 I CA -0.342 61.059 61.300 0.168 0.000 1.345 140 I CB 0.498 38.566 38.000 0.114 0.000 1.407 140 I HN 0.505 nan 8.210 nan 0.000 0.501 141 D N 5.350 125.749 120.400 -0.001 0.000 2.342 141 D HA -0.022 4.616 4.640 -0.003 0.000 0.260 141 D C 1.486 177.692 176.300 -0.157 0.000 1.278 141 D CA 0.108 53.905 54.000 -0.338 0.000 0.910 141 D CB 0.998 41.643 40.800 -0.257 0.000 1.079 141 D HN 0.712 nan 8.370 nan 0.000 0.496 142 T N 1.411 115.879 114.554 -0.144 0.000 2.803 142 T HA -0.260 4.088 4.350 -0.003 0.000 0.269 142 T C 2.015 176.686 174.700 -0.049 0.000 1.052 142 T CA 0.934 62.999 62.100 -0.057 0.000 1.136 142 T CB -0.189 68.661 68.868 -0.029 0.000 0.864 142 T HN 0.497 nan 8.240 nan 0.000 0.467 143 M N 0.690 120.249 119.600 -0.069 0.000 2.065 143 M HA -0.042 4.437 4.480 -0.003 0.000 0.259 143 M C 2.197 178.468 176.300 -0.048 0.000 1.069 143 M CA 1.941 57.211 55.300 -0.050 0.000 1.110 143 M CB -0.328 32.249 32.600 -0.037 0.000 1.328 143 M HN 0.320 nan 8.290 nan 0.000 0.405 144 I N 0.040 120.579 120.570 -0.052 0.000 2.286 144 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 144 I C 2.459 178.594 176.117 0.031 0.000 1.104 144 I CA 1.117 62.404 61.300 -0.022 0.000 1.397 144 I CB -0.490 37.492 38.000 -0.030 0.000 1.072 144 I HN 0.296 nan 8.210 nan 0.000 0.417 145 K N 1.311 121.723 120.400 0.020 0.000 2.001 145 K HA -0.169 4.150 4.320 -0.003 0.000 0.208 145 K C 1.490 178.097 176.600 0.011 0.000 1.048 145 K CA 1.854 58.157 56.287 0.027 0.000 0.932 145 K CB -0.152 32.359 32.500 0.018 0.000 0.715 145 K HN 0.175 nan 8.250 nan 0.000 0.437 146 D N -1.460 118.940 120.400 -0.001 0.000 2.346 146 D HA 0.085 4.723 4.640 -0.003 0.000 0.206 146 D C 1.510 177.812 176.300 0.003 0.000 1.001 146 D CA 1.032 55.029 54.000 -0.005 0.000 0.871 146 D CB 0.447 41.242 40.800 -0.008 0.000 0.943 146 D HN 0.444 nan 8.370 nan 0.000 0.518 147 G N -0.115 108.689 108.800 0.006 0.000 2.641 147 G HA2 0.115 4.073 3.960 -0.003 0.000 0.207 147 G HA3 0.115 4.073 3.960 -0.003 0.000 0.207 147 G C 1.334 176.260 174.900 0.042 0.000 1.137 147 G CA -0.047 45.059 45.100 0.009 0.000 0.824 147 G HN 0.201 nan 8.290 nan 0.000 0.547 148 L N 0.564 121.822 121.223 0.057 0.000 2.920 148 L HA 0.299 4.637 4.340 -0.003 0.000 0.257 148 L C 0.146 177.122 176.870 0.176 0.000 1.150 148 L CA 0.087 54.990 54.840 0.105 0.000 0.959 148 L CB 1.035 43.134 42.059 0.067 0.000 1.321 148 L HN -0.089 nan 8.230 nan 0.000 0.555 149 T N -0.030 114.622 114.554 0.163 0.000 2.829 149 T HA 0.202 4.550 4.350 -0.003 0.000 0.282 149 T C -0.576 174.169 174.700 0.075 0.000 0.990 149 T CA -0.316 61.895 62.100 0.186 0.000 1.028 149 T CB 2.088 71.054 68.868 0.163 0.000 0.951 149 T HN -0.026 nan 8.240 nan 0.000 0.460 150 D N 1.256 121.693 120.400 0.062 0.000 2.389 150 D HA 0.407 5.046 4.640 -0.003 0.000 0.247 150 D C 0.944 177.141 176.300 -0.172 0.000 1.128 150 D CA -0.319 53.681 54.000 -0.000 0.000 0.884 150 D CB 0.787 41.639 40.800 0.086 0.000 1.194 150 D HN 0.513 nan 8.370 nan 0.000 0.441 151 A N 2.926 125.513 122.820 -0.389 0.000 2.123 151 A HA 0.021 4.340 4.320 -0.003 0.000 0.214 151 A C 1.280 178.366 177.584 -0.829 0.000 1.152 151 A CA 0.563 52.212 52.037 -0.646 0.000 0.728 151 A CB -0.401 18.080 19.000 -0.864 0.000 0.814 151 A HN 0.620 nan 8.150 nan 0.000 0.464 152 F N -2.846 116.988 119.950 -0.193 0.000 2.437 152 F HA 0.166 4.690 4.527 -0.005 0.000 0.288 152 F C 1.662 177.081 175.800 -0.634 0.000 1.085 152 F CA 0.613 58.373 58.000 -0.401 0.000 1.430 152 F CB -0.326 38.406 39.000 -0.447 0.000 1.120 152 F HN 0.216 nan 8.300 nan 0.000 0.556 153 Y N -0.537 119.624 120.300 -0.230 0.000 2.442 153 Y HA 0.396 4.945 4.550 -0.001 0.000 0.250 153 Y C 2.036 177.629 175.900 -0.512 0.000 1.113 153 Y CA 0.100 57.904 58.100 -0.494 0.000 1.273 153 Y CB 0.086 37.912 38.460 -1.057 0.000 1.138 153 Y HN 0.129 nan 8.280 nan 0.000 0.522 154 G N 0.070 108.704 108.800 -0.275 0.000 2.184 154 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.264 154 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.264 154 G C -0.076 174.755 174.900 -0.114 0.000 0.975 154 G CA 0.631 45.635 45.100 -0.161 0.000 0.642 154 G HN 0.429 nan 8.290 nan 0.000 0.536 155 Y N 0.238 120.513 120.300 -0.042 0.000 2.488 155 Y HA 0.837 5.387 4.550 -0.001 0.000 0.325 155 Y C 0.641 176.454 175.900 -0.146 0.000 1.204 155 Y CA -2.760 55.228 58.100 -0.187 0.000 1.229 155 Y CB 0.416 38.807 38.460 -0.115 0.000 1.274 155 Y HN 0.239 nan 8.280 nan 0.000 0.493 156 H N 1.648 120.890 119.070 0.288 0.000 2.597 156 H HA 0.146 4.700 4.556 -0.003 0.000 0.370 156 H C 1.175 176.519 175.328 0.026 0.000 1.281 156 H CA -0.423 55.714 56.048 0.147 0.000 1.422 156 H CB 0.752 30.623 29.762 0.183 0.000 1.524 156 H HN 0.724 nan 8.280 nan 0.000 0.607 157 M N 0.906 120.590 119.600 0.139 0.000 2.279 157 M HA -0.078 4.401 4.480 -0.003 0.000 0.264 157 M C 2.154 178.193 176.300 -0.435 0.000 1.062 157 M CA 1.189 56.504 55.300 0.026 0.000 1.099 157 M CB -1.291 31.460 32.600 0.253 0.000 1.394 157 M HN 0.788 nan 8.290 nan 0.000 0.426 158 G N -0.501 107.808 108.800 -0.818 0.000 2.443 158 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.219 158 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.219 158 G C 1.545 175.676 174.900 -1.281 0.000 1.131 158 G CA 1.199 45.222 45.100 -1.795 0.000 0.775 158 G HN 0.395 nan 8.290 nan 0.000 0.547 159 T N 0.906 114.942 114.554 -0.864 0.000 2.904 159 T HA -0.123 4.226 4.350 -0.003 0.000 0.267 159 T C 2.834 177.152 174.700 -0.637 0.000 1.059 159 T CA 1.932 63.626 62.100 -0.677 0.000 1.137 159 T CB -0.409 67.951 68.868 -0.847 0.000 0.879 159 T HN 0.586 nan 8.240 nan 0.000 0.467 160 T N 1.021 115.287 114.554 -0.480 0.000 2.746 160 T HA -0.000 4.348 4.350 -0.003 0.000 0.267 160 T C 2.258 176.735 174.700 -0.371 0.000 1.039 160 T CA 1.179 63.100 62.100 -0.298 0.000 1.142 160 T CB -0.555 68.250 68.868 -0.106 0.000 0.866 160 T HN 0.293 nan 8.240 nan 0.000 0.444 161 A N 1.725 124.163 122.820 -0.636 0.000 1.933 161 A HA -0.076 4.242 4.320 -0.003 0.000 0.218 161 A C 2.460 179.813 177.584 -0.384 0.000 1.175 161 A CA 1.497 53.145 52.037 -0.649 0.000 0.628 161 A CB -0.596 17.588 19.000 -1.360 0.000 0.814 161 A HN 0.504 nan 8.150 nan 0.000 0.444 162 E N 0.509 120.486 120.200 -0.372 0.000 2.110 162 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 162 E C 1.656 178.159 176.600 -0.162 0.000 0.988 162 E CA 1.116 57.389 56.400 -0.212 0.000 0.804 162 E CB -0.407 29.178 29.700 -0.191 0.000 0.745 162 E HN 0.578 nan 8.360 nan 0.000 0.458 163 N N 0.387 118.965 118.700 -0.202 0.000 2.166 163 N HA -0.114 4.625 4.740 -0.003 0.000 0.186 163 N C 1.959 177.446 175.510 -0.039 0.000 1.019 163 N CA 0.699 53.669 53.050 -0.133 0.000 0.856 163 N CB -0.277 38.114 38.487 -0.160 0.000 0.993 163 N HN 0.018 nan 8.380 nan 0.000 0.426 164 V N 1.249 121.142 119.914 -0.037 0.000 2.407 164 V HA -0.068 4.050 4.120 -0.003 0.000 0.245 164 V C 2.368 178.547 176.094 0.141 0.000 1.041 164 V CA 1.370 63.727 62.300 0.096 0.000 1.040 164 V CB -0.874 30.924 31.823 -0.041 0.000 0.671 164 V HN 0.246 nan 8.190 nan 0.000 0.455 165 A N 0.246 123.072 122.820 0.010 0.000 1.869 165 A HA -0.319 3.999 4.320 -0.003 0.000 0.218 165 A C 2.287 179.907 177.584 0.061 0.000 1.203 165 A CA 2.465 54.516 52.037 0.024 0.000 0.638 165 A CB -0.554 18.433 19.000 -0.022 0.000 0.831 165 A HN 0.525 nan 8.150 nan 0.000 0.450 166 K N -0.985 119.428 120.400 0.022 0.000 2.026 166 K HA -0.191 4.128 4.320 -0.003 0.000 0.208 166 K C 2.436 179.043 176.600 0.012 0.000 1.048 166 K CA 1.761 58.053 56.287 0.007 0.000 0.929 166 K CB -0.228 32.257 32.500 -0.025 0.000 0.713 166 K HN 0.619 nan 8.250 nan 0.000 0.439 167 Q N -0.865 118.953 119.800 0.030 0.000 2.124 167 Q HA -0.161 4.178 4.340 -0.003 0.000 0.202 167 Q C 1.285 177.198 176.000 -0.145 0.000 0.977 167 Q CA 1.420 57.184 55.803 -0.065 0.000 0.850 167 Q CB 0.029 28.722 28.738 -0.074 0.000 0.901 167 Q HN 0.420 nan 8.270 nan 0.000 0.429 168 W N 0.425 121.694 121.300 -0.051 0.000 3.290 168 W HA 0.143 4.801 4.660 -0.004 0.000 0.287 168 W C -0.145 176.352 176.519 -0.036 0.000 1.288 168 W CA -0.062 57.256 57.345 -0.044 0.000 1.725 168 W CB 0.287 29.716 29.460 -0.050 0.000 1.103 168 W HN 0.116 nan 8.180 nan 0.000 0.670 169 Q N -0.035 119.832 119.800 0.112 0.000 2.463 169 Q HA -0.210 4.128 4.340 -0.003 0.000 0.299 169 Q C -0.568 175.477 176.000 0.074 0.000 1.353 169 Q CA 0.346 56.185 55.803 0.061 0.000 0.828 169 Q CB -2.357 26.398 28.738 0.028 0.000 1.157 169 Q HN 0.312 nan 8.270 nan 0.000 0.436 170 L N 1.332 122.604 121.223 0.082 0.000 2.260 170 L HA 0.328 4.667 4.340 -0.003 0.000 0.289 170 L C 0.941 177.835 176.870 0.041 0.000 1.057 170 L CA -0.443 54.433 54.840 0.060 0.000 0.811 170 L CB 0.984 43.067 42.059 0.039 0.000 1.184 170 L HN 0.251 nan 8.230 nan 0.000 0.429 171 S N 1.940 117.664 115.700 0.041 0.000 2.584 171 S HA 0.133 4.601 4.470 -0.003 0.000 0.270 171 S C 1.021 175.644 174.600 0.040 0.000 1.346 171 S CA -0.690 57.532 58.200 0.037 0.000 1.018 171 S CB 1.483 64.706 63.200 0.037 0.000 0.899 171 S HN 0.685 nan 8.310 nan 0.000 0.542 172 R N 1.263 121.786 120.500 0.038 0.000 2.103 172 R HA -0.148 4.191 4.340 -0.003 0.000 0.242 172 R C 1.231 177.562 176.300 0.051 0.000 1.142 172 R CA 2.342 58.468 56.100 0.045 0.000 0.960 172 R CB -1.177 29.147 30.300 0.039 0.000 0.858 172 R HN 0.800 nan 8.270 nan 0.000 0.439 173 D N 0.167 120.595 120.400 0.046 0.000 2.104 173 D HA -0.199 4.440 4.640 -0.003 0.000 0.194 173 D C 1.697 178.036 176.300 0.065 0.000 0.994 173 D CA 1.629 55.659 54.000 0.050 0.000 0.830 173 D CB -0.362 40.463 40.800 0.042 0.000 0.959 173 D HN 0.520 nan 8.370 nan 0.000 0.452 174 E N 0.393 120.632 120.200 0.066 0.000 2.058 174 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 174 E C 2.009 178.679 176.600 0.116 0.000 0.997 174 E CA 1.142 57.593 56.400 0.085 0.000 0.801 174 E CB 0.070 29.812 29.700 0.069 0.000 0.746 174 E HN 0.338 nan 8.360 nan 0.000 0.450 175 Q N 0.104 119.957 119.800 0.089 0.000 2.084 175 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 175 Q C 1.909 178.005 176.000 0.159 0.000 0.978 175 Q CA 1.568 57.434 55.803 0.104 0.000 0.844 175 Q CB -0.016 28.762 28.738 0.068 0.000 0.898 175 Q HN 0.311 nan 8.270 nan 0.000 0.426 176 D N 0.490 120.960 120.400 0.116 0.000 2.117 176 D HA -0.111 4.527 4.640 -0.003 0.000 0.198 176 D C 1.818 178.181 176.300 0.105 0.000 0.982 176 D CA 1.297 55.359 54.000 0.103 0.000 0.828 176 D CB -0.267 40.575 40.800 0.071 0.000 0.967 176 D HN 0.258 nan 8.370 nan 0.000 0.464 177 A N 0.493 123.376 122.820 0.106 0.000 1.908 177 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 177 A C 2.136 179.781 177.584 0.101 0.000 1.181 177 A CA 1.168 53.257 52.037 0.087 0.000 0.627 177 A CB -1.076 17.973 19.000 0.081 0.000 0.818 177 A HN 0.263 nan 8.150 nan 0.000 0.445 178 F N 0.793 120.758 119.950 0.025 0.000 2.134 178 F HA -0.057 4.468 4.527 -0.002 0.000 0.299 178 F C 2.488 178.301 175.800 0.021 0.000 1.097 178 F CA 1.269 59.284 58.000 0.025 0.000 1.264 178 F CB -0.313 38.706 39.000 0.031 0.000 1.001 178 F HN 0.247 nan 8.300 nan 0.000 0.479 179 A N -0.344 122.613 122.820 0.229 0.000 1.897 179 A HA -0.067 4.251 4.320 -0.003 0.000 0.215 179 A C 2.277 179.864 177.584 0.005 0.000 1.181 179 A CA 1.628 53.748 52.037 0.139 0.000 0.620 179 A CB -1.318 17.774 19.000 0.153 0.000 0.821 179 A HN 0.235 nan 8.150 nan 0.000 0.443 180 V N 0.188 120.105 119.914 0.005 0.000 2.282 180 V HA -0.315 3.803 4.120 -0.003 0.000 0.249 180 V C 3.065 179.116 176.094 -0.071 0.000 1.057 180 V CA 2.110 64.394 62.300 -0.027 0.000 1.032 180 V CB -1.347 30.471 31.823 -0.009 0.000 0.645 180 V HN 0.611 nan 8.190 nan 0.000 0.447 181 A N -0.814 121.939 122.820 -0.112 0.000 1.940 181 A HA -0.258 4.060 4.320 -0.003 0.000 0.219 181 A C 2.551 180.013 177.584 -0.203 0.000 1.176 181 A CA 2.316 54.254 52.037 -0.166 0.000 0.631 181 A CB -0.775 18.094 19.000 -0.219 0.000 0.814 181 A HN 0.494 nan 8.150 nan 0.000 0.446 182 S N -1.068 114.477 115.700 -0.258 0.000 2.348 182 S HA -0.200 4.269 4.470 -0.003 0.000 0.221 182 S C 2.233 176.777 174.600 -0.094 0.000 1.033 182 S CA 1.571 59.653 58.200 -0.197 0.000 1.010 182 S CB -0.376 62.721 63.200 -0.171 0.000 0.891 182 S HN 0.608 nan 8.310 nan 0.000 0.442 183 Q N 1.056 120.809 119.800 -0.078 0.000 2.061 183 Q HA -0.103 4.236 4.340 -0.003 0.000 0.204 183 Q C 1.989 177.948 176.000 -0.068 0.000 0.984 183 Q CA 1.669 57.435 55.803 -0.063 0.000 0.846 183 Q CB -0.851 27.849 28.738 -0.062 0.000 0.902 183 Q HN 0.709 nan 8.270 nan 0.000 0.421 184 N N 0.355 119.009 118.700 -0.076 0.000 2.188 184 N HA -0.111 4.628 4.740 -0.003 0.000 0.184 184 N C 1.763 177.225 175.510 -0.081 0.000 1.018 184 N CA 0.639 53.641 53.050 -0.080 0.000 0.858 184 N CB 0.039 38.483 38.487 -0.072 0.000 0.989 184 N HN 0.181 nan 8.380 nan 0.000 0.426 185 K N 0.881 121.234 120.400 -0.078 0.000 2.057 185 K HA -0.047 4.272 4.320 -0.003 0.000 0.207 185 K C 2.183 178.763 176.600 -0.034 0.000 1.049 185 K CA 1.159 57.406 56.287 -0.067 0.000 0.931 185 K CB -0.094 32.363 32.500 -0.073 0.000 0.714 185 K HN 0.140 nan 8.250 nan 0.000 0.440 186 A N 1.455 124.285 122.820 0.017 0.000 1.898 186 A HA -0.214 4.105 4.320 -0.003 0.000 0.216 186 A C 2.067 179.700 177.584 0.082 0.000 1.181 186 A CA 1.556 53.679 52.037 0.143 0.000 0.620 186 A CB -0.429 18.657 19.000 0.143 0.000 0.819 186 A HN 0.396 nan 8.150 nan 0.000 0.442 187 E N -0.017 120.149 120.200 -0.056 0.000 2.058 187 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 187 E C 2.159 178.658 176.600 -0.167 0.000 0.997 187 E CA 1.168 57.447 56.400 -0.202 0.000 0.801 187 E CB -0.284 29.235 29.700 -0.302 0.000 0.746 187 E HN 0.522 nan 8.360 nan 0.000 0.450 188 A N 1.288 124.030 122.820 -0.131 0.000 1.883 188 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 188 A C 2.442 179.930 177.584 -0.159 0.000 1.186 188 A CA 2.173 54.134 52.037 -0.126 0.000 0.624 188 A CB -0.994 17.942 19.000 -0.106 0.000 0.822 188 A HN 0.443 nan 8.150 nan 0.000 0.444 189 A N -0.975 121.721 122.820 -0.208 0.000 1.902 189 A HA -0.242 4.077 4.320 -0.003 0.000 0.217 189 A C 2.228 179.533 177.584 -0.465 0.000 1.181 189 A CA 1.929 53.718 52.037 -0.413 0.000 0.623 189 A CB -0.609 18.016 19.000 -0.625 0.000 0.818 189 A HN 0.694 nan 8.150 nan 0.000 0.443 190 Q N -0.327 119.337 119.800 -0.227 0.000 2.079 190 Q HA -0.181 4.157 4.340 -0.003 0.000 0.200 190 Q C 1.977 177.953 176.000 -0.041 0.000 0.974 190 Q CA 1.777 57.573 55.803 -0.012 0.000 0.840 190 Q CB -0.123 28.741 28.738 0.210 0.000 0.898 190 Q HN 0.670 nan 8.270 nan 0.000 0.430 191 K N 0.117 120.476 120.400 -0.069 0.000 2.097 191 K HA -0.123 4.196 4.320 -0.003 0.000 0.205 191 K C 1.393 177.955 176.600 -0.063 0.000 1.050 191 K CA 1.288 57.545 56.287 -0.049 0.000 0.938 191 K CB 0.113 32.573 32.500 -0.066 0.000 0.718 191 K HN 0.223 nan 8.250 nan 0.000 0.442 192 D N -0.662 119.676 120.400 -0.103 0.000 2.363 192 D HA -0.004 4.635 4.640 -0.003 0.000 0.220 192 D C 0.990 177.228 176.300 -0.102 0.000 0.994 192 D CA 0.911 54.851 54.000 -0.100 0.000 0.890 192 D CB 0.456 41.184 40.800 -0.120 0.000 0.906 192 D HN 0.424 nan 8.370 nan 0.000 0.530 193 G N 0.921 109.653 108.800 -0.112 0.000 2.141 193 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.242 193 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.242 193 G C 1.164 175.982 174.900 -0.137 0.000 0.982 193 G CA 0.078 45.126 45.100 -0.087 0.000 0.662 193 G HN 0.328 nan 8.290 nan 0.000 0.527 194 R N -0.903 119.436 120.500 -0.269 0.000 2.280 194 R HA 0.139 4.477 4.340 -0.003 0.000 0.207 194 R C 1.424 177.527 176.300 -0.329 0.000 1.043 194 R CA 1.007 56.914 56.100 -0.321 0.000 1.006 194 R CB -0.219 29.835 30.300 -0.409 0.000 0.885 194 R HN 0.444 nan 8.270 nan 0.000 0.467 195 F N 0.301 120.228 119.950 -0.038 0.000 2.776 195 F HA 0.150 4.675 4.527 -0.003 0.000 0.300 195 F C 2.061 177.801 175.800 -0.099 0.000 1.116 195 F CA -0.058 57.908 58.000 -0.056 0.000 1.375 195 F CB -0.116 38.869 39.000 -0.025 0.000 1.109 195 F HN -0.157 nan 8.300 nan 0.000 0.585 196 K N 0.713 121.134 120.400 0.034 0.000 2.057 196 K HA -0.171 4.147 4.320 -0.003 0.000 0.207 196 K C 1.480 178.011 176.600 -0.116 0.000 1.049 196 K CA 1.858 58.133 56.287 -0.019 0.000 0.931 196 K CB -0.042 32.443 32.500 -0.025 0.000 0.714 196 K HN 0.043 nan 8.250 nan 0.000 0.440 197 D N 0.723 121.003 120.400 -0.200 0.000 2.097 197 D HA -0.193 4.446 4.640 -0.003 0.000 0.195 197 D C 1.875 177.689 176.300 -0.810 0.000 0.989 197 D CA 1.600 55.364 54.000 -0.394 0.000 0.827 197 D CB -0.191 40.397 40.800 -0.352 0.000 0.966 197 D HN 0.558 nan 8.370 nan 0.000 0.456 198 E N 0.758 120.418 120.200 -0.900 0.000 2.072 198 E HA -0.120 4.228 4.350 -0.003 0.000 0.191 198 E C 0.905 177.344 176.600 -0.268 0.000 0.985 198 E CA 0.452 56.394 56.400 -0.763 0.000 0.801 198 E CB -0.191 29.352 29.700 -0.262 0.000 0.750 198 E HN 0.233 nan 8.360 nan 0.000 0.452 199 I N 2.543 123.029 120.570 -0.140 0.000 2.556 199 I HA 0.025 4.193 4.170 -0.003 0.000 0.284 199 I C -0.101 175.999 176.117 -0.028 0.000 1.114 199 I CA -0.407 60.871 61.300 -0.037 0.000 1.418 199 I CB 1.512 39.522 38.000 0.017 0.000 1.394 199 I HN -0.003 nan 8.210 nan 0.000 0.552 200 V N 9.295 129.216 119.914 0.012 0.000 2.427 200 V HA 0.451 4.569 4.120 -0.003 0.000 0.286 200 V C -2.224 173.917 176.094 0.079 0.000 1.034 200 V CA -2.014 60.306 62.300 0.033 0.000 0.893 200 V CB 1.698 33.546 31.823 0.041 0.000 0.982 200 V HN 0.524 nan 8.190 nan 0.000 0.452 201 P HA 0.234 nan 4.420 nan 0.000 0.271 201 P C -1.417 175.966 177.300 0.138 0.000 1.218 201 P CA 0.102 63.265 63.100 0.105 0.000 0.780 201 P CB 0.315 32.046 31.700 0.052 0.000 0.901 202 F N 3.324 123.314 119.950 0.067 0.000 2.467 202 F HA 0.508 5.034 4.527 -0.002 0.000 0.336 202 F C -0.619 175.224 175.800 0.071 0.000 1.123 202 F CA -0.912 57.110 58.000 0.038 0.000 0.964 202 F CB 0.703 39.694 39.000 -0.015 0.000 1.136 202 F HN 0.120 nan 8.300 nan 0.000 0.447 203 I N 7.075 127.191 120.570 -0.757 0.000 2.312 203 I HA 0.239 4.407 4.170 -0.003 0.000 0.291 203 I C -0.712 175.088 176.117 -0.528 0.000 1.031 203 I CA -0.841 60.198 61.300 -0.436 0.000 1.293 203 I CB 1.264 39.072 38.000 -0.320 0.000 1.403 203 I HN 0.251 nan 8.210 nan 0.000 0.484 204 V N 7.743 127.621 119.914 -0.060 0.000 2.368 204 V HA 0.170 4.288 4.120 -0.003 0.000 0.266 204 V C 0.484 176.593 176.094 0.026 0.000 1.045 204 V CA -0.751 61.621 62.300 0.119 0.000 0.899 204 V CB 0.313 32.306 31.823 0.283 0.000 1.006 204 V HN 0.616 nan 8.190 nan 0.000 0.470 205 K N 3.632 124.030 120.400 -0.003 0.000 2.270 205 K HA 0.633 4.951 4.320 -0.003 0.000 0.276 205 K C 0.364 176.971 176.600 0.013 0.000 1.023 205 K CA -0.094 56.184 56.287 -0.014 0.000 0.955 205 K CB 1.588 34.071 32.500 -0.029 0.000 0.975 205 K HN 0.858 nan 8.250 nan 0.000 0.471 206 G N 1.301 110.104 108.800 0.005 0.000 2.742 206 G HA2 0.132 4.090 3.960 -0.003 0.000 0.296 206 G HA3 0.132 4.090 3.960 -0.003 0.000 0.296 206 G C 0.573 175.474 174.900 0.002 0.000 1.436 206 G CA -0.789 44.317 45.100 0.009 0.000 0.928 206 G HN 0.572 nan 8.290 nan 0.000 0.520 207 R N 1.128 121.630 120.500 0.003 0.000 2.083 207 R HA -0.075 4.263 4.340 -0.003 0.000 0.237 207 R C 0.992 177.291 176.300 -0.001 0.000 1.137 207 R CA 1.037 57.138 56.100 0.000 0.000 0.951 207 R CB -0.378 29.923 30.300 0.001 0.000 0.851 207 R HN 0.447 nan 8.270 nan 0.000 0.434 208 K N 1.393 121.793 120.400 -0.000 0.000 2.589 208 K HA 0.127 4.445 4.320 -0.003 0.000 0.192 208 K C 0.452 177.051 176.600 -0.002 0.000 1.029 208 K CA 0.722 57.008 56.287 -0.001 0.000 1.031 208 K CB 0.111 32.610 32.500 -0.001 0.000 0.821 208 K HN 0.564 nan 8.250 nan 0.000 0.502 209 G N 1.350 110.148 108.800 -0.003 0.000 2.406 209 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.680 209 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.680 209 G C -1.831 173.067 174.900 -0.004 0.000 1.338 209 G CA -1.041 44.056 45.100 -0.005 0.000 0.941 209 G HN 0.039 nan 8.290 nan 0.000 0.633 210 D N -0.490 119.904 120.400 -0.010 0.000 2.193 210 D HA 0.706 5.344 4.640 -0.003 0.000 0.249 210 D C 0.259 176.556 176.300 -0.005 0.000 1.034 210 D CA 0.064 54.056 54.000 -0.014 0.000 0.902 210 D CB 1.720 42.500 40.800 -0.033 0.000 1.182 210 D HN 0.488 nan 8.370 nan 0.000 0.436 211 I N 0.867 121.441 120.570 0.008 0.000 2.466 211 I HA 0.159 4.328 4.170 -0.003 0.000 0.289 211 I C -0.075 176.063 176.117 0.035 0.000 1.026 211 I CA -0.470 60.844 61.300 0.023 0.000 1.078 211 I CB 2.027 40.050 38.000 0.038 0.000 1.249 211 I HN 0.021 nan 8.210 nan 0.000 0.429 212 T N 5.739 120.309 114.554 0.026 0.000 2.771 212 T HA 0.413 4.762 4.350 -0.003 0.000 0.291 212 T C -0.188 174.560 174.700 0.080 0.000 0.954 212 T CA -0.348 61.775 62.100 0.039 0.000 1.045 212 T CB 1.092 69.968 68.868 0.014 0.000 0.917 212 T HN 0.172 nan 8.240 nan 0.000 0.484 213 V N 4.760 124.770 119.914 0.159 0.000 2.357 213 V HA 0.398 4.516 4.120 -0.003 0.000 0.284 213 V C 0.063 176.262 176.094 0.175 0.000 1.018 213 V CA -0.703 61.695 62.300 0.163 0.000 0.841 213 V CB 1.451 33.414 31.823 0.234 0.000 0.991 213 V HN 1.037 nan 8.190 nan 0.000 0.437 214 D N 2.764 123.224 120.400 0.101 0.000 2.602 214 D HA 0.355 4.993 4.640 -0.003 0.000 0.265 214 D C -0.066 176.279 176.300 0.075 0.000 1.454 214 D CA 0.157 54.214 54.000 0.096 0.000 0.795 214 D CB 0.840 41.684 40.800 0.073 0.000 1.140 214 D HN 0.549 nan 8.370 nan 0.000 0.486 215 A N 0.034 122.889 122.820 0.057 0.000 2.386 215 A HA 0.518 4.837 4.320 -0.003 0.000 0.311 215 A C -0.823 176.775 177.584 0.024 0.000 1.068 215 A CA -0.736 51.337 52.037 0.060 0.000 0.743 215 A CB 1.267 20.306 19.000 0.065 0.000 1.258 215 A HN -0.009 nan 8.150 nan 0.000 0.429 216 D N 2.010 122.423 120.400 0.022 0.000 2.363 216 D HA 0.096 4.735 4.640 -0.003 0.000 0.263 216 D C 0.977 177.293 176.300 0.027 0.000 1.258 216 D CA 0.444 54.435 54.000 -0.014 0.000 0.907 216 D CB 0.938 41.678 40.800 -0.100 0.000 1.107 216 D HN 0.744 nan 8.370 nan 0.000 0.495 217 E N 1.782 121.984 120.200 0.004 0.000 2.474 217 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 217 E C 1.156 177.809 176.600 0.088 0.000 1.041 217 E CA 0.075 56.481 56.400 0.011 0.000 0.874 217 E CB -0.025 29.640 29.700 -0.058 0.000 0.914 217 E HN 0.436 nan 8.360 nan 0.000 0.498 218 Y N 1.810 122.095 120.300 -0.024 0.000 2.475 218 Y HA 0.229 4.778 4.550 -0.002 0.000 0.289 218 Y C 0.546 176.464 175.900 0.030 0.000 1.121 218 Y CA -0.593 57.506 58.100 -0.002 0.000 1.257 218 Y CB 0.268 38.725 38.460 -0.004 0.000 1.026 218 Y HN -0.106 nan 8.280 nan 0.000 0.555 219 I N 2.848 123.433 120.570 0.025 0.000 2.668 219 I HA -0.067 4.101 4.170 -0.003 0.000 0.285 219 I C 0.308 176.461 176.117 0.061 0.000 1.168 219 I CA 0.588 61.895 61.300 0.012 0.000 1.424 219 I CB 0.292 38.358 38.000 0.111 0.000 1.377 219 I HN -0.007 nan 8.210 nan 0.000 0.560 220 R N 6.052 126.537 120.500 -0.025 0.000 2.265 220 R HA 0.292 4.631 4.340 -0.003 0.000 0.314 220 R C -0.410 175.979 176.300 0.147 0.000 1.053 220 R CA -0.525 55.594 56.100 0.032 0.000 0.931 220 R CB 0.485 30.743 30.300 -0.070 0.000 1.024 220 R HN 0.586 nan 8.270 nan 0.000 0.457 221 H N 0.967 120.008 119.070 -0.048 0.000 2.562 221 H HA 0.110 4.664 4.556 -0.003 0.000 0.314 221 H C 1.017 176.327 175.328 -0.030 0.000 1.079 221 H CA 0.122 56.151 56.048 -0.031 0.000 1.349 221 H CB 1.517 31.266 29.762 -0.021 0.000 1.432 221 H HN 0.998 nan 8.280 nan 0.000 0.479 222 G N 2.563 111.386 108.800 0.039 0.000 2.246 222 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.273 222 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.273 222 G C 0.374 175.278 174.900 0.006 0.000 1.055 222 G CA 0.007 45.116 45.100 0.016 0.000 0.851 222 G HN 0.875 nan 8.290 nan 0.000 0.500 223 A N 0.442 123.258 122.820 -0.005 0.000 2.492 223 A HA 0.657 4.975 4.320 -0.003 0.000 0.254 223 A C 1.034 178.611 177.584 -0.011 0.000 1.091 223 A CA 1.161 53.191 52.037 -0.012 0.000 0.768 223 A CB 0.215 19.199 19.000 -0.026 0.000 1.028 223 A HN 1.898 nan 8.150 nan 0.000 0.498 224 T N 0.800 115.351 114.554 -0.006 0.000 2.929 224 T HA 0.428 4.777 4.350 -0.003 0.000 0.284 224 T C 0.907 175.608 174.700 0.002 0.000 1.014 224 T CA -0.589 61.510 62.100 -0.002 0.000 1.051 224 T CB 1.041 69.909 68.868 0.000 0.000 1.028 224 T HN 0.500 nan 8.240 nan 0.000 0.485 225 L N 1.310 122.536 121.223 0.004 0.000 2.083 225 L HA 0.038 4.377 4.340 -0.003 0.000 0.209 225 L C 2.184 179.062 176.870 0.014 0.000 1.083 225 L CA 2.087 56.934 54.840 0.012 0.000 0.752 225 L CB -0.869 41.197 42.059 0.013 0.000 0.899 225 L HN 0.973 nan 8.230 nan 0.000 0.433 226 D N -1.299 119.107 120.400 0.010 0.000 2.149 226 D HA -0.214 4.425 4.640 -0.003 0.000 0.198 226 D C 2.323 178.630 176.300 0.011 0.000 0.990 226 D CA 1.396 55.403 54.000 0.011 0.000 0.839 226 D CB -0.025 40.780 40.800 0.008 0.000 0.948 226 D HN 0.547 nan 8.370 nan 0.000 0.460 227 S N -0.626 115.079 115.700 0.009 0.000 2.382 227 S HA -0.199 4.269 4.470 -0.003 0.000 0.228 227 S C 2.007 176.615 174.600 0.013 0.000 1.027 227 S CA 1.077 59.282 58.200 0.008 0.000 0.991 227 S CB -0.395 62.807 63.200 0.003 0.000 0.823 227 S HN 0.174 nan 8.310 nan 0.000 0.469 228 M N 2.175 121.785 119.600 0.017 0.000 2.099 228 M HA 0.169 4.647 4.480 -0.003 0.000 0.262 228 M C 2.767 179.085 176.300 0.030 0.000 1.067 228 M CA 1.611 56.927 55.300 0.028 0.000 1.124 228 M CB -2.083 30.539 32.600 0.037 0.000 1.353 228 M HN 0.525 nan 8.290 nan 0.000 0.410 229 A N 0.355 123.191 122.820 0.026 0.000 1.978 229 A HA -0.172 4.147 4.320 -0.003 0.000 0.220 229 A C 2.267 179.863 177.584 0.020 0.000 1.170 229 A CA 1.608 53.660 52.037 0.024 0.000 0.636 229 A CB -0.664 18.349 19.000 0.021 0.000 0.810 229 A HN 0.492 nan 8.150 nan 0.000 0.448 230 K N -0.743 119.667 120.400 0.016 0.000 2.362 230 K HA 0.061 4.380 4.320 -0.003 0.000 0.200 230 K C -0.012 176.596 176.600 0.012 0.000 1.046 230 K CA 0.122 56.416 56.287 0.012 0.000 0.952 230 K CB -0.312 32.194 32.500 0.010 0.000 0.753 230 K HN 0.463 nan 8.250 nan 0.000 0.466 231 L N 1.453 122.686 121.223 0.015 0.000 2.417 231 L HA 0.126 4.465 4.340 -0.003 0.000 0.268 231 L C 0.366 177.241 176.870 0.009 0.000 1.158 231 L CA -0.333 54.514 54.840 0.012 0.000 0.819 231 L CB 0.605 42.675 42.059 0.019 0.000 1.112 231 L HN -0.011 nan 8.230 nan 0.000 0.458 232 R N 2.120 122.618 120.500 -0.002 0.000 2.459 232 R HA 0.304 4.642 4.340 -0.003 0.000 0.281 232 R C -2.285 174.005 176.300 -0.017 0.000 1.050 232 R CA -1.634 54.462 56.100 -0.008 0.000 1.055 232 R CB 0.283 30.573 30.300 -0.016 0.000 1.045 232 R HN 0.327 nan 8.270 nan 0.000 0.495 233 P HA -0.058 nan 4.420 nan 0.000 0.265 233 P C -0.466 176.789 177.300 -0.075 0.000 1.193 233 P CA 0.385 63.482 63.100 -0.005 0.000 0.765 233 P CB 0.922 32.632 31.700 0.018 0.000 0.823 234 A N 1.885 124.599 122.820 -0.176 0.000 2.095 234 A HA 0.118 4.437 4.320 -0.003 0.000 0.212 234 A C 0.982 178.158 177.584 -0.681 0.000 1.162 234 A CA 0.859 52.598 52.037 -0.497 0.000 0.753 234 A CB -0.609 17.910 19.000 -0.800 0.000 0.840 234 A HN 0.494 nan 8.150 nan 0.000 0.468 235 F N -1.059 118.910 119.950 0.031 0.000 2.778 235 F HA 0.322 4.848 4.527 -0.002 0.000 0.314 235 F C 0.244 176.031 175.800 -0.021 0.000 1.073 235 F CA -0.501 57.508 58.000 0.016 0.000 1.218 235 F CB 0.826 39.815 39.000 -0.018 0.000 1.037 235 F HN 0.044 nan 8.300 nan 0.000 0.594 236 D N 0.121 120.594 120.400 0.123 0.000 2.934 236 D HA 0.168 4.806 4.640 -0.003 0.000 0.230 236 D C 0.426 176.743 176.300 0.029 0.000 1.204 236 D CA -0.150 53.882 54.000 0.053 0.000 0.873 236 D CB 1.944 42.760 40.800 0.026 0.000 1.645 236 D HN -0.265 nan 8.370 nan 0.000 0.502 237 K N 1.547 121.957 120.400 0.017 0.000 2.280 237 K HA -0.096 4.222 4.320 -0.003 0.000 0.202 237 K C 0.608 177.214 176.600 0.010 0.000 1.047 237 K CA 1.063 57.355 56.287 0.010 0.000 0.942 237 K CB 0.123 32.628 32.500 0.009 0.000 0.739 237 K HN 0.562 nan 8.250 nan 0.000 0.457 238 E N 0.268 120.474 120.200 0.010 0.000 2.585 238 E HA 0.187 4.536 4.350 -0.003 0.000 0.206 238 E C 0.663 177.269 176.600 0.011 0.000 1.007 238 E CA -0.363 56.042 56.400 0.009 0.000 1.028 238 E CB 0.626 30.328 29.700 0.005 0.000 1.087 238 E HN 0.128 nan 8.360 nan 0.000 0.455 239 G N 0.693 109.504 108.800 0.019 0.000 2.563 239 G HA2 0.193 4.151 3.960 -0.003 0.000 0.283 239 G HA3 0.193 4.151 3.960 -0.003 0.000 0.283 239 G C 0.838 175.758 174.900 0.033 0.000 1.309 239 G CA 0.149 45.265 45.100 0.027 0.000 1.022 239 G HN 0.165 nan 8.290 nan 0.000 0.501 240 T N -4.007 110.572 114.554 0.042 0.000 2.969 240 T HA 0.219 4.568 4.350 -0.003 0.000 0.258 240 T C 0.469 175.215 174.700 0.077 0.000 0.962 240 T CA -0.090 62.039 62.100 0.048 0.000 0.903 240 T CB 0.155 69.044 68.868 0.035 0.000 1.177 240 T HN 0.245 nan 8.240 nan 0.000 0.511 241 V N 3.910 123.891 119.914 0.112 0.000 2.530 241 V HA 0.594 4.712 4.120 -0.003 0.000 0.282 241 V C 0.730 176.957 176.094 0.222 0.000 1.048 241 V CA 0.027 62.443 62.300 0.193 0.000 0.997 241 V CB 0.824 32.778 31.823 0.217 0.000 0.987 241 V HN 0.780 nan 8.190 nan 0.000 0.477 242 T N 1.627 116.304 114.554 0.205 0.000 2.864 242 T HA 0.665 5.014 4.350 -0.003 0.000 0.289 242 T C 0.947 175.737 174.700 0.149 0.000 1.082 242 T CA -0.062 62.107 62.100 0.115 0.000 1.009 242 T CB 1.948 70.860 68.868 0.073 0.000 1.234 242 T HN 0.617 nan 8.240 nan 0.000 0.526 243 A N 0.107 122.969 122.820 0.070 0.000 2.070 243 A HA 0.242 4.560 4.320 -0.003 0.000 0.220 243 A C 2.203 179.850 177.584 0.106 0.000 1.159 243 A CA 1.787 53.876 52.037 0.087 0.000 0.656 243 A CB -1.458 17.565 19.000 0.039 0.000 0.800 243 A HN 1.141 nan 8.150 nan 0.000 0.453 244 G N 0.564 109.417 108.800 0.088 0.000 2.453 244 G HA2 -0.120 3.839 3.960 -0.003 0.000 0.215 244 G HA3 -0.120 3.839 3.960 -0.003 0.000 0.215 244 G C 0.952 175.911 174.900 0.098 0.000 1.147 244 G CA 0.880 46.025 45.100 0.074 0.000 0.802 244 G HN 0.758 nan 8.290 nan 0.000 0.535 245 N N 0.152 118.933 118.700 0.135 0.000 2.279 245 N HA 0.496 5.235 4.740 -0.003 0.000 0.226 245 N C 0.135 175.766 175.510 0.201 0.000 1.126 245 N CA 0.116 53.265 53.050 0.165 0.000 0.846 245 N CB 0.577 39.161 38.487 0.162 0.000 1.050 245 N HN 0.270 nan 8.380 nan 0.000 0.502 246 A N -0.876 122.050 122.820 0.176 0.000 2.354 246 A HA 0.711 5.029 4.320 -0.003 0.000 0.321 246 A C 0.193 177.751 177.584 -0.044 0.000 1.125 246 A CA -0.693 51.371 52.037 0.045 0.000 0.799 246 A CB 1.226 20.341 19.000 0.193 0.000 1.293 246 A HN 0.189 nan 8.150 nan 0.000 0.452 247 S N -0.584 114.973 115.700 -0.238 0.000 2.617 247 S HA 0.521 4.989 4.470 -0.003 0.000 0.255 247 S C 0.806 175.377 174.600 -0.049 0.000 1.318 247 S CA 0.384 58.528 58.200 -0.094 0.000 0.978 247 S CB 0.402 63.477 63.200 -0.208 0.000 0.961 247 S HN 1.335 nan 8.310 nan 0.000 0.582 248 G N -0.354 108.395 108.800 -0.085 0.000 2.971 248 G HA2 0.621 4.579 3.960 -0.003 0.000 0.235 248 G HA3 0.621 4.579 3.960 -0.003 0.000 0.235 248 G C -1.493 173.228 174.900 -0.299 0.000 1.351 248 G CA -0.844 44.104 45.100 -0.253 0.000 1.039 248 G HN 0.675 nan 8.290 nan 0.000 0.563 249 L N 0.708 121.689 121.223 -0.402 0.000 2.287 249 L HA 0.509 4.848 4.340 -0.003 0.000 0.287 249 L C -0.642 176.068 176.870 -0.266 0.000 1.022 249 L CA -0.600 53.986 54.840 -0.423 0.000 0.814 249 L CB 1.546 43.034 42.059 -0.952 0.000 1.217 249 L HN 0.478 nan 8.230 nan 0.000 0.420 250 N N 0.941 119.549 118.700 -0.153 0.000 2.732 250 N HA 0.498 5.237 4.740 -0.003 0.000 0.259 250 N C -1.875 173.632 175.510 -0.005 0.000 1.402 250 N CA -0.938 52.063 53.050 -0.080 0.000 0.829 250 N CB 1.873 40.255 38.487 -0.175 0.000 1.495 250 N HN 0.394 nan 8.380 nan 0.000 0.511 251 D N -0.425 120.004 120.400 0.048 0.000 2.350 251 D HA 0.758 5.396 4.640 -0.003 0.000 0.245 251 D C -0.087 176.271 176.300 0.098 0.000 1.036 251 D CA -0.298 53.754 54.000 0.087 0.000 0.848 251 D CB 1.927 42.840 40.800 0.189 0.000 1.307 251 D HN 0.652 nan 8.370 nan 0.000 0.469 252 G N -0.791 107.994 108.800 -0.025 0.000 2.322 252 G HA2 0.623 4.581 3.960 -0.003 0.000 0.295 252 G HA3 0.623 4.581 3.960 -0.003 0.000 0.295 252 G C -1.988 172.825 174.900 -0.144 0.000 1.369 252 G CA -0.221 44.836 45.100 -0.070 0.000 0.821 252 G HN 0.634 nan 8.290 nan 0.000 0.536 253 A N -1.337 121.396 122.820 -0.145 0.000 2.587 253 A HA 1.142 5.461 4.320 -0.003 0.000 0.293 253 A C -0.389 177.151 177.584 -0.073 0.000 1.087 253 A CA 0.221 52.185 52.037 -0.121 0.000 0.692 253 A CB 1.570 20.477 19.000 -0.155 0.000 1.291 253 A HN 2.628 nan 8.150 nan 0.000 0.407 254 A N -0.433 122.354 122.820 -0.055 0.000 2.566 254 A HA 0.993 5.311 4.320 -0.003 0.000 0.297 254 A C -0.567 177.002 177.584 -0.026 0.000 1.059 254 A CA 0.187 52.211 52.037 -0.023 0.000 0.691 254 A CB 0.979 19.975 19.000 -0.007 0.000 1.282 254 A HN 2.704 nan 8.150 nan 0.000 0.401 255 A N 0.024 122.843 122.820 -0.003 0.000 2.602 255 A HA 1.049 5.368 4.320 -0.003 0.000 0.290 255 A C -0.576 177.011 177.584 0.006 0.000 1.114 255 A CA -0.038 51.989 52.037 -0.017 0.000 0.683 255 A CB 1.054 20.034 19.000 -0.033 0.000 1.281 255 A HN 2.656 nan 8.150 nan 0.000 0.416 256 A N -0.168 122.642 122.820 -0.016 0.000 2.475 256 A HA 0.729 5.048 4.320 -0.003 0.000 0.301 256 A C -1.424 176.146 177.584 -0.024 0.000 1.059 256 A CA -0.438 51.591 52.037 -0.013 0.000 0.710 256 A CB 1.342 20.326 19.000 -0.027 0.000 1.288 256 A HN 1.915 nan 8.150 nan 0.000 0.408 257 L N 2.634 123.848 121.223 -0.015 0.000 2.272 257 L HA 0.708 5.046 4.340 -0.003 0.000 0.289 257 L C -1.120 175.737 176.870 -0.022 0.000 1.032 257 L CA -0.134 54.696 54.840 -0.017 0.000 0.810 257 L CB 0.617 42.674 42.059 -0.004 0.000 1.205 257 L HN 0.614 nan 8.230 nan 0.000 0.422 258 L N 6.350 127.557 121.223 -0.028 0.000 2.330 258 L HA 0.759 5.097 4.340 -0.003 0.000 0.271 258 L C -0.013 176.847 176.870 -0.015 0.000 1.013 258 L CA -0.670 54.155 54.840 -0.025 0.000 0.816 258 L CB 1.735 43.772 42.059 -0.036 0.000 1.287 258 L HN 0.798 nan 8.230 nan 0.000 0.435 259 M N -0.156 119.438 119.600 -0.010 0.000 2.880 259 M HA 0.498 4.976 4.480 -0.003 0.000 0.269 259 M C -0.761 175.539 176.300 -0.001 0.000 1.248 259 M CA -0.764 54.533 55.300 -0.004 0.000 0.821 259 M CB 2.126 34.725 32.600 -0.001 0.000 1.650 259 M HN 0.502 nan 8.290 nan 0.000 0.479 260 S N -0.322 115.380 115.700 0.004 0.000 2.579 260 S HA 0.130 4.599 4.470 -0.003 0.000 0.275 260 S C 0.661 175.265 174.600 0.007 0.000 1.345 260 S CA 0.359 58.563 58.200 0.007 0.000 1.031 260 S CB 1.277 64.483 63.200 0.009 0.000 0.892 260 S HN 0.953 nan 8.310 nan 0.000 0.529 261 E N 2.020 122.226 120.200 0.010 0.000 2.085 261 E HA -0.204 4.144 4.350 -0.003 0.000 0.194 261 E C 2.156 178.762 176.600 0.010 0.000 0.994 261 E CA 1.349 57.755 56.400 0.011 0.000 0.801 261 E CB -0.580 29.129 29.700 0.015 0.000 0.743 261 E HN 0.877 nan 8.360 nan 0.000 0.453 262 A N 1.027 123.853 122.820 0.011 0.000 1.883 262 A HA -0.278 4.040 4.320 -0.003 0.000 0.217 262 A C 2.055 179.644 177.584 0.008 0.000 1.186 262 A CA 1.898 53.941 52.037 0.010 0.000 0.624 262 A CB -0.705 18.301 19.000 0.010 0.000 0.822 262 A HN 0.446 nan 8.150 nan 0.000 0.444 263 E N -0.170 120.035 120.200 0.008 0.000 2.058 263 E HA -0.141 4.207 4.350 -0.003 0.000 0.194 263 E C 2.101 178.705 176.600 0.006 0.000 0.997 263 E CA 1.413 57.817 56.400 0.007 0.000 0.801 263 E CB -0.338 29.365 29.700 0.006 0.000 0.746 263 E HN 0.525 nan 8.360 nan 0.000 0.450 264 A N 0.240 123.063 122.820 0.006 0.000 1.908 264 A HA -0.213 4.106 4.320 -0.003 0.000 0.218 264 A C 2.381 179.968 177.584 0.006 0.000 1.181 264 A CA 2.026 54.066 52.037 0.005 0.000 0.627 264 A CB -0.689 18.313 19.000 0.003 0.000 0.818 264 A HN 0.319 nan 8.150 nan 0.000 0.445 265 S N -0.449 115.255 115.700 0.007 0.000 2.368 265 S HA -0.154 4.315 4.470 -0.003 0.000 0.225 265 S C 2.039 176.643 174.600 0.007 0.000 1.030 265 S CA 1.281 59.485 58.200 0.008 0.000 0.999 265 S CB -0.342 62.863 63.200 0.009 0.000 0.844 265 S HN 0.610 nan 8.310 nan 0.000 0.459 266 R N 1.049 121.554 120.500 0.007 0.000 2.091 266 R HA -0.026 4.312 4.340 -0.003 0.000 0.238 266 R C 2.324 178.628 176.300 0.007 0.000 1.136 266 R CA 1.302 57.407 56.100 0.007 0.000 0.959 266 R CB -0.251 30.053 30.300 0.007 0.000 0.856 266 R HN 0.345 nan 8.270 nan 0.000 0.437 267 R N -0.709 119.795 120.500 0.007 0.000 2.275 267 R HA 0.048 4.387 4.340 -0.003 0.000 0.199 267 R C 1.034 177.339 176.300 0.007 0.000 0.989 267 R CA 0.605 56.709 56.100 0.007 0.000 1.016 267 R CB 0.367 30.671 30.300 0.007 0.000 0.918 267 R HN 0.441 nan 8.270 nan 0.000 0.473 268 G N 1.237 110.042 108.800 0.007 0.000 2.132 268 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.228 268 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.228 268 G C 0.059 174.964 174.900 0.008 0.000 1.000 268 G CA -0.358 44.747 45.100 0.008 0.000 0.693 268 G HN 0.210 nan 8.290 nan 0.000 0.515 269 I N 0.426 121.001 120.570 0.007 0.000 2.365 269 I HA 0.312 4.480 4.170 -0.003 0.000 0.291 269 I C 0.553 176.673 176.117 0.005 0.000 1.004 269 I CA -0.766 60.538 61.300 0.007 0.000 1.311 269 I CB 1.595 39.599 38.000 0.006 0.000 1.401 269 I HN 0.082 nan 8.210 nan 0.000 0.491 270 Q N 9.218 129.020 119.800 0.004 0.000 2.456 270 Q HA 0.379 4.717 4.340 -0.003 0.000 0.234 270 Q C -2.484 173.511 176.000 -0.008 0.000 1.061 270 Q CA -1.963 53.841 55.803 0.001 0.000 0.896 270 Q CB 0.606 29.346 28.738 0.004 0.000 1.233 270 Q HN 0.233 nan 8.270 nan 0.000 0.506 271 P HA 0.099 nan 4.420 nan 0.000 0.274 271 P C 0.323 177.594 177.300 -0.048 0.000 1.237 271 P CA -0.316 62.769 63.100 -0.025 0.000 0.793 271 P CB 0.844 32.534 31.700 -0.017 0.000 0.977 272 L N -0.415 120.757 121.223 -0.086 0.000 2.291 272 L HA 0.172 4.511 4.340 -0.003 0.000 0.214 272 L C 1.161 177.977 176.870 -0.090 0.000 1.120 272 L CA 1.125 55.881 54.840 -0.140 0.000 0.799 272 L CB -0.599 41.313 42.059 -0.245 0.000 0.925 272 L HN 0.643 nan 8.230 nan 0.000 0.446 273 G N -0.605 108.166 108.800 -0.048 0.000 2.361 273 G HA2 0.200 4.159 3.960 -0.003 0.000 0.299 273 G HA3 0.200 4.159 3.960 -0.003 0.000 0.299 273 G C -1.681 173.224 174.900 0.008 0.000 1.544 273 G CA -0.851 44.244 45.100 -0.009 0.000 0.860 273 G HN -0.084 nan 8.290 nan 0.000 0.610 274 R N 0.875 121.396 120.500 0.035 0.000 2.297 274 R HA 0.522 4.861 4.340 -0.003 0.000 0.308 274 R C 0.108 176.435 176.300 0.045 0.000 1.029 274 R CA -0.743 55.380 56.100 0.039 0.000 0.929 274 R CB 0.507 30.838 30.300 0.051 0.000 1.046 274 R HN 0.424 nan 8.270 nan 0.000 0.461 275 I N 5.808 126.396 120.570 0.028 0.000 2.494 275 I HA -0.063 4.105 4.170 -0.003 0.000 0.289 275 I C 1.065 177.192 176.117 0.018 0.000 1.106 275 I CA -0.173 61.144 61.300 0.029 0.000 1.369 275 I CB 1.135 39.149 38.000 0.025 0.000 1.410 275 I HN 0.569 nan 8.210 nan 0.000 0.523 276 V N 4.325 124.223 119.914 -0.026 0.000 2.685 276 V HA 0.012 4.131 4.120 -0.003 0.000 0.244 276 V C 0.793 176.801 176.094 -0.143 0.000 1.054 276 V CA 1.086 63.313 62.300 -0.121 0.000 1.076 276 V CB -0.186 31.444 31.823 -0.322 0.000 0.725 276 V HN 0.912 nan 8.190 nan 0.000 0.467 277 S N -0.887 114.755 115.700 -0.098 0.000 2.615 277 S HA 0.560 5.028 4.470 -0.003 0.000 0.268 277 S C -1.986 172.683 174.600 0.114 0.000 1.146 277 S CA -0.801 57.369 58.200 -0.049 0.000 0.818 277 S CB 1.995 65.065 63.200 -0.217 0.000 1.111 277 S HN 0.634 nan 8.310 nan 0.000 0.465 278 W N 0.293 121.550 121.300 -0.071 0.000 3.005 278 W HA 0.835 5.491 4.660 -0.007 0.000 0.343 278 W C -1.856 174.650 176.519 -0.020 0.000 1.243 278 W CA -0.786 56.539 57.345 -0.034 0.000 1.186 278 W CB 0.917 30.366 29.460 -0.018 0.000 1.453 278 W HN 1.591 nan 8.180 nan 0.000 0.575 279 A N 1.201 123.847 122.820 -0.290 0.000 2.605 279 A HA 0.652 4.970 4.320 -0.003 0.000 0.294 279 A C -1.698 175.814 177.584 -0.119 0.000 1.062 279 A CA -0.387 51.319 52.037 -0.551 0.000 0.682 279 A CB 1.625 20.435 19.000 -0.317 0.000 1.278 279 A HN 0.793 nan 8.150 nan 0.000 0.410 280 T N 0.566 115.017 114.554 -0.171 0.000 2.916 280 T HA 0.665 5.013 4.350 -0.003 0.000 0.298 280 T C -1.425 173.280 174.700 0.008 0.000 1.031 280 T CA -0.244 61.901 62.100 0.074 0.000 0.993 280 T CB 1.084 70.115 68.868 0.272 0.000 1.045 280 T HN 1.227 nan 8.240 nan 0.000 0.454 281 V N 2.677 122.611 119.914 0.033 0.000 3.007 281 V HA 0.863 4.982 4.120 -0.003 0.000 0.311 281 V C 0.684 176.799 176.094 0.035 0.000 1.120 281 V CA -0.905 61.404 62.300 0.015 0.000 0.980 281 V CB 2.302 34.123 31.823 -0.005 0.000 1.033 281 V HN 1.044 nan 8.190 nan 0.000 0.429 282 G N 0.587 109.402 108.800 0.025 0.000 2.410 282 G HA2 0.746 4.704 3.960 -0.003 0.000 0.330 282 G HA3 0.746 4.704 3.960 -0.003 0.000 0.330 282 G C -0.654 174.260 174.900 0.023 0.000 1.142 282 G CA -0.213 44.904 45.100 0.028 0.000 0.902 282 G HN 1.199 nan 8.290 nan 0.000 0.491 283 V N -1.638 118.293 119.914 0.029 0.000 3.156 283 V HA 0.602 4.721 4.120 -0.003 0.000 0.310 283 V C -0.480 175.629 176.094 0.026 0.000 1.234 283 V CA -1.304 61.014 62.300 0.030 0.000 1.065 283 V CB 1.775 33.625 31.823 0.045 0.000 1.088 283 V HN 0.599 nan 8.190 nan 0.000 0.451 284 D N 1.708 122.126 120.400 0.029 0.000 2.450 284 D HA 0.201 4.839 4.640 -0.003 0.000 0.247 284 D C -1.680 174.660 176.300 0.066 0.000 1.162 284 D CA -1.030 52.991 54.000 0.034 0.000 0.879 284 D CB 1.995 42.816 40.800 0.035 0.000 1.163 284 D HN 0.427 nan 8.370 nan 0.000 0.472 285 P HA -0.127 nan 4.420 nan 0.000 0.221 285 P C 1.022 178.424 177.300 0.171 0.000 1.145 285 P CA 1.093 64.297 63.100 0.174 0.000 0.795 285 P CB 0.263 32.130 31.700 0.280 0.000 0.775 286 K N -0.686 119.772 120.400 0.096 0.000 2.209 286 K HA -0.030 4.288 4.320 -0.003 0.000 0.204 286 K C 1.102 177.703 176.600 0.001 0.000 1.048 286 K CA 0.934 57.211 56.287 -0.017 0.000 0.940 286 K CB -0.233 32.174 32.500 -0.154 0.000 0.729 286 K HN 0.054 nan 8.250 nan 0.000 0.451 287 V N 2.289 122.219 119.914 0.026 0.000 2.759 287 V HA 0.040 4.159 4.120 -0.003 0.000 0.342 287 V C 0.803 176.923 176.094 0.044 0.000 1.228 287 V CA -0.224 62.093 62.300 0.029 0.000 1.302 287 V CB 0.174 32.037 31.823 0.066 0.000 1.496 287 V HN 0.235 nan 8.190 nan 0.000 0.628 288 M N 0.421 120.053 119.600 0.054 0.000 2.267 288 M HA 0.135 4.614 4.480 -0.003 0.000 0.263 288 M C 1.755 178.089 176.300 0.056 0.000 1.063 288 M CA 2.562 57.906 55.300 0.073 0.000 1.090 288 M CB -1.416 31.248 32.600 0.106 0.000 1.392 288 M HN 0.258 nan 8.290 nan 0.000 0.422 289 G N 0.125 108.941 108.800 0.025 0.000 2.501 289 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.220 289 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.220 289 G C 1.548 176.429 174.900 -0.031 0.000 1.114 289 G CA 1.240 46.343 45.100 0.005 0.000 0.757 289 G HN 0.722 nan 8.290 nan 0.000 0.559 290 T N -2.106 112.441 114.554 -0.012 0.000 3.113 290 T HA 0.209 4.557 4.350 -0.003 0.000 0.256 290 T C 2.323 177.032 174.700 0.016 0.000 1.131 290 T CA 1.017 63.111 62.100 -0.010 0.000 1.074 290 T CB 0.134 69.051 68.868 0.081 0.000 0.944 290 T HN 0.157 nan 8.240 nan 0.000 0.516 291 G N 2.821 111.642 108.800 0.036 0.000 2.505 291 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.220 291 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.220 291 G C -0.550 174.378 174.900 0.047 0.000 1.145 291 G CA 0.719 45.849 45.100 0.049 0.000 0.761 291 G HN 0.473 nan 8.290 nan 0.000 0.571 292 P HA -0.048 nan 4.420 nan 0.000 0.219 292 P C 1.800 179.118 177.300 0.031 0.000 1.146 292 P CA 0.613 63.753 63.100 0.067 0.000 0.808 292 P CB -0.026 31.733 31.700 0.097 0.000 0.779 293 I N 0.882 121.444 120.570 -0.014 0.000 2.058 293 I HA -0.164 4.004 4.170 -0.003 0.000 0.235 293 I C -0.351 175.753 176.117 -0.023 0.000 1.053 293 I CA 2.041 63.311 61.300 -0.049 0.000 1.313 293 I CB -2.082 35.898 38.000 -0.033 0.000 1.039 293 I HN 0.040 nan 8.210 nan 0.000 0.396 294 P HA -0.137 nan 4.420 nan 0.000 0.218 294 P C 1.314 178.613 177.300 -0.002 0.000 1.149 294 P CA 1.872 64.971 63.100 -0.002 0.000 0.817 294 P CB -0.026 31.677 31.700 0.005 0.000 0.785 295 A N 0.403 123.233 122.820 0.017 0.000 1.898 295 A HA -0.122 4.197 4.320 -0.003 0.000 0.216 295 A C 2.459 180.065 177.584 0.038 0.000 1.181 295 A CA 2.092 54.145 52.037 0.027 0.000 0.620 295 A CB -1.423 17.616 19.000 0.065 0.000 0.819 295 A HN 0.191 nan 8.150 nan 0.000 0.442 296 S N -0.228 115.512 115.700 0.067 0.000 2.355 296 S HA -0.136 4.333 4.470 -0.003 0.000 0.222 296 S C 2.044 176.682 174.600 0.064 0.000 1.031 296 S CA 1.293 59.559 58.200 0.110 0.000 0.993 296 S CB -0.341 62.973 63.200 0.190 0.000 0.859 296 S HN 0.596 nan 8.310 nan 0.000 0.453 297 R N 1.198 121.705 120.500 0.012 0.000 2.091 297 R HA -0.081 4.258 4.340 -0.003 0.000 0.238 297 R C 2.365 178.661 176.300 -0.008 0.000 1.136 297 R CA 1.441 57.542 56.100 0.001 0.000 0.959 297 R CB -0.242 30.047 30.300 -0.020 0.000 0.856 297 R HN 0.150 nan 8.270 nan 0.000 0.437 298 K N 0.938 121.320 120.400 -0.030 0.000 2.057 298 K HA -0.009 4.309 4.320 -0.003 0.000 0.206 298 K C 1.850 178.392 176.600 -0.097 0.000 1.050 298 K CA 1.592 57.837 56.287 -0.071 0.000 0.935 298 K CB -0.348 32.094 32.500 -0.096 0.000 0.715 298 K HN 0.135 nan 8.250 nan 0.000 0.439 299 A N 0.807 123.580 122.820 -0.078 0.000 1.877 299 A HA -0.103 4.215 4.320 -0.003 0.000 0.216 299 A C 2.258 179.785 177.584 -0.095 0.000 1.186 299 A CA 1.683 53.664 52.037 -0.094 0.000 0.620 299 A CB -0.751 18.238 19.000 -0.018 0.000 0.822 299 A HN 0.317 nan 8.150 nan 0.000 0.443 300 L N -0.866 120.354 121.223 -0.006 0.000 2.046 300 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 300 L C 2.686 179.551 176.870 -0.008 0.000 1.077 300 L CA 1.764 56.631 54.840 0.045 0.000 0.747 300 L CB -0.513 41.642 42.059 0.160 0.000 0.896 300 L HN 0.594 nan 8.230 nan 0.000 0.432 301 E N 0.555 120.741 120.200 -0.022 0.000 2.085 301 E HA -0.241 4.107 4.350 -0.003 0.000 0.194 301 E C 2.331 178.884 176.600 -0.078 0.000 0.994 301 E CA 1.176 57.556 56.400 -0.033 0.000 0.801 301 E CB 0.087 29.765 29.700 -0.037 0.000 0.743 301 E HN 0.387 nan 8.360 nan 0.000 0.453 302 R N -0.395 120.029 120.500 -0.126 0.000 2.148 302 R HA -0.053 4.286 4.340 -0.003 0.000 0.227 302 R C 2.141 178.321 176.300 -0.200 0.000 1.103 302 R CA 0.865 56.871 56.100 -0.157 0.000 0.983 302 R CB -0.073 30.108 30.300 -0.198 0.000 0.874 302 R HN 0.140 nan 8.270 nan 0.000 0.451 303 A N 0.025 122.662 122.820 -0.306 0.000 2.123 303 A HA 0.174 4.492 4.320 -0.003 0.000 0.214 303 A C 1.395 178.742 177.584 -0.396 0.000 1.152 303 A CA 0.823 52.519 52.037 -0.568 0.000 0.728 303 A CB 0.026 18.295 19.000 -1.219 0.000 0.814 303 A HN 0.403 nan 8.150 nan 0.000 0.464 304 G N -2.499 106.217 108.800 -0.140 0.000 2.182 304 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.248 304 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.248 304 G C -0.408 174.668 174.900 0.294 0.000 1.042 304 G CA 0.265 45.399 45.100 0.056 0.000 0.775 304 G HN 0.352 nan 8.290 nan 0.000 0.501 305 W N 0.402 121.718 121.300 0.026 0.000 2.689 305 W HA 0.656 5.315 4.660 -0.001 0.000 0.340 305 W C 0.567 177.109 176.519 0.039 0.000 1.060 305 W CA -1.793 55.573 57.345 0.035 0.000 1.218 305 W CB 1.069 30.556 29.460 0.046 0.000 1.410 305 W HN -0.010 nan 8.180 nan 0.000 0.528 306 K N 2.638 123.181 120.400 0.238 0.000 2.118 306 K HA 0.300 4.619 4.320 -0.003 0.000 0.264 306 K C 1.221 177.923 176.600 0.171 0.000 1.000 306 K CA -0.671 55.707 56.287 0.152 0.000 0.929 306 K CB 1.562 34.115 32.500 0.088 0.000 1.021 306 K HN 0.357 nan 8.250 nan 0.000 0.463 307 I N 1.397 122.062 120.570 0.158 0.000 2.151 307 I HA -0.288 3.880 4.170 -0.003 0.000 0.243 307 I C 2.274 178.495 176.117 0.173 0.000 1.080 307 I CA 1.816 63.239 61.300 0.204 0.000 1.339 307 I CB -0.615 37.476 38.000 0.152 0.000 1.039 307 I HN 0.947 nan 8.210 nan 0.000 0.409 308 G N 0.358 109.223 108.800 0.108 0.000 2.485 308 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.221 308 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.221 308 G C 1.183 176.089 174.900 0.010 0.000 1.115 308 G CA 1.094 46.232 45.100 0.063 0.000 0.751 308 G HN 0.340 nan 8.290 nan 0.000 0.567 309 D N 0.111 120.499 120.400 -0.019 0.000 2.224 309 D HA 0.012 4.650 4.640 -0.003 0.000 0.205 309 D C 1.349 177.519 176.300 -0.217 0.000 0.965 309 D CA 0.117 54.023 54.000 -0.156 0.000 0.852 309 D CB -0.067 40.572 40.800 -0.268 0.000 0.947 309 D HN 0.255 nan 8.370 nan 0.000 0.494 310 L N 1.526 122.695 121.223 -0.090 0.000 2.453 310 L HA 0.016 4.355 4.340 -0.003 0.000 0.272 310 L C 1.274 178.092 176.870 -0.086 0.000 1.182 310 L CA 0.020 54.815 54.840 -0.077 0.000 0.858 310 L CB 0.754 42.844 42.059 0.052 0.000 1.120 310 L HN -0.171 nan 8.230 nan 0.000 0.474 311 D N 2.810 123.144 120.400 -0.110 0.000 2.338 311 D HA 0.263 4.901 4.640 -0.003 0.000 0.208 311 D C 0.192 176.444 176.300 -0.080 0.000 0.997 311 D CA 0.808 54.755 54.000 -0.088 0.000 0.880 311 D CB 0.924 41.668 40.800 -0.093 0.000 0.980 311 D HN 0.260 nan 8.370 nan 0.000 0.509 312 L N 0.397 121.568 121.223 -0.086 0.000 2.506 312 L HA 0.413 4.752 4.340 -0.003 0.000 0.257 312 L C -1.436 175.351 176.870 -0.139 0.000 0.964 312 L CA -0.765 54.015 54.840 -0.100 0.000 0.836 312 L CB 3.373 45.397 42.059 -0.059 0.000 1.384 312 L HN -0.359 nan 8.230 nan 0.000 0.410 313 V N 1.433 121.214 119.914 -0.222 0.000 2.686 313 V HA 0.444 4.562 4.120 -0.003 0.000 0.306 313 V C -0.937 175.025 176.094 -0.219 0.000 1.065 313 V CA -0.708 61.394 62.300 -0.331 0.000 0.894 313 V CB 2.361 33.690 31.823 -0.825 0.000 1.004 313 V HN 0.590 nan 8.190 nan 0.000 0.424 314 E N 3.210 123.334 120.200 -0.126 0.000 2.141 314 E HA 0.634 4.982 4.350 -0.003 0.000 0.259 314 E C -0.511 176.079 176.600 -0.017 0.000 0.883 314 E CA -0.297 56.076 56.400 -0.045 0.000 0.744 314 E CB 2.039 31.747 29.700 0.014 0.000 1.150 314 E HN 0.785 nan 8.360 nan 0.000 0.420 315 A N 4.125 126.945 122.820 -0.000 0.000 2.277 315 A HA 0.301 4.619 4.320 -0.003 0.000 0.318 315 A C 0.141 177.786 177.584 0.102 0.000 1.339 315 A CA -0.779 51.314 52.037 0.093 0.000 0.875 315 A CB 0.193 19.302 19.000 0.182 0.000 1.158 315 A HN 0.480 nan 8.150 nan 0.000 0.514 316 N N 1.938 120.693 118.700 0.092 0.000 2.412 316 N HA 0.011 4.749 4.740 -0.003 0.000 0.258 316 N C -0.147 175.385 175.510 0.037 0.000 1.236 316 N CA 0.717 53.806 53.050 0.065 0.000 0.882 316 N CB 0.401 38.929 38.487 0.067 0.000 1.066 316 N HN 0.623 nan 8.380 nan 0.000 0.465 317 E N 2.786 122.999 120.200 0.022 0.000 2.282 317 E HA 0.229 4.578 4.350 -0.003 0.000 0.247 317 E C 0.513 177.022 176.600 -0.151 0.000 1.113 317 E CA -0.490 55.926 56.400 0.026 0.000 1.095 317 E CB 0.345 30.149 29.700 0.174 0.000 1.328 317 E HN 0.672 nan 8.360 nan 0.000 0.463 318 A N 2.498 125.168 122.820 -0.250 0.000 1.883 318 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 318 A C 0.366 177.477 177.584 -0.789 0.000 1.186 318 A CA 1.309 53.020 52.037 -0.542 0.000 0.624 318 A CB -0.042 18.795 19.000 -0.271 0.000 0.822 318 A HN 0.425 nan 8.150 nan 0.000 0.444 319 F N -4.583 115.310 119.950 -0.094 0.000 2.619 319 F HA 0.573 5.098 4.527 -0.003 0.000 0.308 319 F C 1.040 176.766 175.800 -0.122 0.000 1.097 319 F CA -0.465 57.495 58.000 -0.065 0.000 0.953 319 F CB 1.516 40.466 39.000 -0.083 0.000 1.287 319 F HN 0.075 nan 8.300 nan 0.000 0.446 320 A N 1.660 124.534 122.820 0.091 0.000 1.917 320 A HA -0.120 4.198 4.320 -0.003 0.000 0.219 320 A C 2.238 179.637 177.584 -0.308 0.000 1.182 320 A CA 2.476 54.402 52.037 -0.185 0.000 0.633 320 A CB -1.144 17.884 19.000 0.046 0.000 0.819 320 A HN 0.955 nan 8.150 nan 0.000 0.448 321 A N 0.119 122.876 122.820 -0.106 0.000 1.873 321 A HA -0.255 4.064 4.320 -0.003 0.000 0.218 321 A C 2.154 179.599 177.584 -0.231 0.000 1.193 321 A CA 2.410 54.360 52.037 -0.144 0.000 0.629 321 A CB -0.704 18.235 19.000 -0.102 0.000 0.826 321 A HN 0.749 nan 8.150 nan 0.000 0.447 322 Q N -0.304 119.397 119.800 -0.165 0.000 2.123 322 Q HA 0.270 4.608 4.340 -0.003 0.000 0.199 322 Q C 1.838 177.674 176.000 -0.272 0.000 0.966 322 Q CA 1.876 57.550 55.803 -0.214 0.000 0.845 322 Q CB -0.994 27.689 28.738 -0.092 0.000 0.907 322 Q HN 0.473 nan 8.270 nan 0.000 0.439 323 A N 0.429 123.079 122.820 -0.284 0.000 1.933 323 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 323 A C 2.276 179.633 177.584 -0.377 0.000 1.175 323 A CA 1.381 53.237 52.037 -0.302 0.000 0.628 323 A CB -1.104 17.646 19.000 -0.416 0.000 0.814 323 A HN 0.594 nan 8.150 nan 0.000 0.444 324 C N -1.224 117.757 119.300 -0.531 0.000 2.446 324 C HA 0.129 4.587 4.460 -0.003 0.000 0.277 324 C C 3.324 178.120 174.990 -0.324 0.000 1.275 324 C CA 0.612 59.411 59.018 -0.365 0.000 1.727 324 C CB -1.267 26.284 27.740 -0.314 0.000 2.010 324 C HN 0.711 nan 8.230 nan 0.000 0.486 325 A N 0.445 122.952 122.820 -0.520 0.000 1.883 325 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 325 A C 2.288 179.361 177.584 -0.853 0.000 1.186 325 A CA 2.270 53.691 52.037 -1.028 0.000 0.624 325 A CB -0.859 17.120 19.000 -1.701 0.000 0.822 325 A HN 0.357 nan 8.150 nan 0.000 0.444 326 V N 0.964 120.573 119.914 -0.510 0.000 2.287 326 V HA -0.286 3.832 4.120 -0.003 0.000 0.248 326 V C 2.315 178.263 176.094 -0.244 0.000 1.053 326 V CA 2.289 64.406 62.300 -0.305 0.000 1.027 326 V CB -0.985 30.781 31.823 -0.094 0.000 0.646 326 V HN 0.568 nan 8.190 nan 0.000 0.447 327 N N -0.062 118.589 118.700 -0.081 0.000 2.188 327 N HA -0.126 4.612 4.740 -0.003 0.000 0.184 327 N C 1.825 177.293 175.510 -0.069 0.000 1.018 327 N CA 1.167 54.258 53.050 0.068 0.000 0.858 327 N CB -0.279 38.352 38.487 0.241 0.000 0.989 327 N HN 0.488 nan 8.380 nan 0.000 0.426 328 K N 0.653 121.000 120.400 -0.089 0.000 2.026 328 K HA -0.113 4.205 4.320 -0.003 0.000 0.208 328 K C 1.659 178.258 176.600 -0.001 0.000 1.048 328 K CA 1.228 57.510 56.287 -0.008 0.000 0.929 328 K CB -0.093 32.448 32.500 0.068 0.000 0.713 328 K HN 0.210 nan 8.250 nan 0.000 0.439 329 D N 0.730 121.095 120.400 -0.059 0.000 2.084 329 D HA -0.150 4.488 4.640 -0.003 0.000 0.196 329 D C 1.915 178.123 176.300 -0.153 0.000 0.985 329 D CA 1.128 55.136 54.000 0.013 0.000 0.826 329 D CB 0.120 40.976 40.800 0.094 0.000 0.978 329 D HN 0.118 nan 8.370 nan 0.000 0.456 330 L N -0.165 120.825 121.223 -0.389 0.000 2.141 330 L HA 0.013 4.351 4.340 -0.003 0.000 0.209 330 L C 2.046 178.654 176.870 -0.438 0.000 1.094 330 L CA 1.032 55.507 54.840 -0.608 0.000 0.763 330 L CB -0.408 40.827 42.059 -1.375 0.000 0.908 330 L HN 0.339 nan 8.230 nan 0.000 0.437 331 G N -0.865 107.739 108.800 -0.326 0.000 2.159 331 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.256 331 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.256 331 G C -0.055 174.883 174.900 0.063 0.000 0.977 331 G CA 0.163 45.216 45.100 -0.078 0.000 0.652 331 G HN 0.359 nan 8.290 nan 0.000 0.531 332 W N 0.985 122.308 121.300 0.038 0.000 2.137 332 W HA 0.602 5.260 4.660 -0.003 0.000 0.344 332 W C 0.084 176.623 176.519 0.034 0.000 1.286 332 W CA -2.240 55.127 57.345 0.036 0.000 1.240 332 W CB 0.206 29.691 29.460 0.040 0.000 1.141 332 W HN 0.113 nan 8.180 nan 0.000 0.579 333 D N 4.003 124.574 120.400 0.285 0.000 2.412 333 D HA 0.023 4.661 4.640 -0.003 0.000 0.257 333 D C -0.999 175.380 176.300 0.132 0.000 1.217 333 D CA -1.886 52.209 54.000 0.158 0.000 0.897 333 D CB 1.192 42.042 40.800 0.084 0.000 1.132 333 D HN 0.129 nan 8.370 nan 0.000 0.493 334 P HA -0.178 nan 4.420 nan 0.000 0.219 334 P C 1.201 178.520 177.300 0.031 0.000 1.146 334 P CA 0.963 64.134 63.100 0.118 0.000 0.808 334 P CB -0.031 31.748 31.700 0.132 0.000 0.779 335 S N 0.170 115.880 115.700 0.017 0.000 2.474 335 S HA -0.107 4.362 4.470 -0.003 0.000 0.235 335 S C 1.816 176.392 174.600 -0.039 0.000 0.997 335 S CA 0.772 58.965 58.200 -0.012 0.000 0.949 335 S CB -1.454 61.743 63.200 -0.005 0.000 0.766 335 S HN 0.384 nan 8.310 nan 0.000 0.517 336 I N -1.016 119.519 120.570 -0.059 0.000 3.956 336 I HA 0.432 4.601 4.170 -0.003 0.000 0.333 336 I C -0.624 175.395 176.117 -0.163 0.000 1.302 336 I CA -0.456 60.784 61.300 -0.099 0.000 1.122 336 I CB 0.418 38.358 38.000 -0.099 0.000 1.013 336 I HN -0.010 nan 8.210 nan 0.000 0.405 337 V N 2.892 122.710 119.914 -0.160 0.000 2.398 337 V HA 0.356 4.474 4.120 -0.003 0.000 0.286 337 V C -0.049 175.988 176.094 -0.095 0.000 1.026 337 V CA -0.610 61.569 62.300 -0.202 0.000 0.868 337 V CB 0.759 32.456 31.823 -0.211 0.000 0.982 337 V HN 0.511 nan 8.190 nan 0.000 0.443 338 N N 1.947 120.602 118.700 -0.075 0.000 2.725 338 N HA -0.156 4.582 4.740 -0.003 0.000 0.251 338 N C 0.965 176.459 175.510 -0.028 0.000 1.031 338 N CA 1.049 54.086 53.050 -0.022 0.000 0.720 338 N CB -0.954 37.535 38.487 0.003 0.000 0.930 338 N HN 0.905 nan 8.380 nan 0.000 0.543 339 V N -3.099 116.796 119.914 -0.032 0.000 2.720 339 V HA -0.095 4.023 4.120 -0.003 0.000 0.256 339 V C 1.361 177.436 176.094 -0.032 0.000 1.082 339 V CA 1.621 63.896 62.300 -0.041 0.000 1.101 339 V CB -0.000 31.796 31.823 -0.045 0.000 0.693 339 V HN 0.303 nan 8.190 nan 0.000 0.479 340 N N 1.357 120.066 118.700 0.015 0.000 2.251 340 N HA 0.415 5.154 4.740 -0.003 0.000 0.217 340 N C 0.837 176.438 175.510 0.152 0.000 1.124 340 N CA 0.969 54.043 53.050 0.040 0.000 0.843 340 N CB 0.759 39.268 38.487 0.037 0.000 1.024 340 N HN 0.860 nan 8.380 nan 0.000 0.501 341 G N -0.963 107.874 108.800 0.063 0.000 2.756 341 G HA2 0.107 4.065 3.960 -0.003 0.000 0.678 341 G HA3 0.107 4.065 3.960 -0.003 0.000 0.678 341 G C -0.208 174.730 174.900 0.063 0.000 1.349 341 G CA -0.578 44.549 45.100 0.045 0.000 0.847 341 G HN 0.487 nan 8.290 nan 0.000 0.548 342 G N -2.294 106.529 108.800 0.038 0.000 3.086 342 G HA2 0.825 4.784 3.960 -0.003 0.000 0.282 342 G HA3 0.825 4.784 3.960 -0.003 0.000 0.282 342 G C 1.161 176.096 174.900 0.059 0.000 1.343 342 G CA 1.059 46.193 45.100 0.057 0.000 0.895 342 G HN 2.052 nan 8.290 nan 0.000 0.557 343 A N -0.687 122.170 122.820 0.061 0.000 1.978 343 A HA -0.019 4.299 4.320 -0.003 0.000 0.220 343 A C 2.302 179.943 177.584 0.094 0.000 1.170 343 A CA 1.655 53.728 52.037 0.060 0.000 0.636 343 A CB -0.641 18.354 19.000 -0.008 0.000 0.810 343 A HN 0.529 nan 8.150 nan 0.000 0.448 344 I N -0.603 120.017 120.570 0.084 0.000 2.208 344 I HA -0.318 3.850 4.170 -0.003 0.000 0.245 344 I C 2.864 179.040 176.117 0.099 0.000 1.097 344 I CA 1.304 62.666 61.300 0.103 0.000 1.363 344 I CB -0.260 37.808 38.000 0.113 0.000 1.051 344 I HN 0.390 nan 8.210 nan 0.000 0.413 345 A N 0.396 123.246 122.820 0.050 0.000 1.887 345 A HA 0.012 4.330 4.320 -0.003 0.000 0.212 345 A C 2.247 179.879 177.584 0.079 0.000 1.198 345 A CA 0.725 52.754 52.037 -0.014 0.000 0.628 345 A CB -0.299 18.695 19.000 -0.010 0.000 0.847 345 A HN 0.237 nan 8.150 nan 0.000 0.449 346 I N -0.934 119.704 120.570 0.112 0.000 2.406 346 I HA 0.136 4.305 4.170 -0.003 0.000 0.249 346 I C 1.369 177.608 176.117 0.203 0.000 1.122 346 I CA 1.741 63.093 61.300 0.088 0.000 1.431 346 I CB -1.271 36.703 38.000 -0.043 0.000 1.087 346 I HN 0.483 nan 8.210 nan 0.000 0.424 347 G N 0.132 109.071 108.800 0.231 0.000 2.440 347 G HA2 -0.137 3.822 3.960 -0.003 0.000 0.684 347 G HA3 -0.137 3.822 3.960 -0.003 0.000 0.684 347 G C -0.876 174.063 174.900 0.066 0.000 1.309 347 G CA -0.675 44.468 45.100 0.072 0.000 0.931 347 G HN 0.373 nan 8.290 nan 0.000 0.612 348 H N 1.208 120.191 119.070 -0.145 0.000 2.380 348 H HA 0.525 5.079 4.556 -0.003 0.000 0.231 348 H C -2.276 172.987 175.328 -0.108 0.000 1.415 348 H CA -1.639 54.341 56.048 -0.114 0.000 1.433 348 H CB 1.356 31.035 29.762 -0.138 0.000 1.544 348 H HN 0.401 nan 8.280 nan 0.000 0.503 349 P HA 0.049 nan 4.420 nan 0.000 0.260 349 P C 1.225 178.341 177.300 -0.308 0.000 1.651 349 P CA 0.059 63.037 63.100 -0.203 0.000 1.139 349 P CB 0.167 31.803 31.700 -0.106 0.000 1.756 350 I N 2.540 122.871 120.570 -0.399 0.000 2.151 350 I HA -0.334 3.834 4.170 -0.003 0.000 0.236 350 I C 2.481 178.440 176.117 -0.263 0.000 1.000 350 I CA 2.374 63.401 61.300 -0.454 0.000 1.285 350 I CB -1.450 36.402 38.000 -0.247 0.000 0.994 350 I HN 0.296 nan 8.210 nan 0.000 0.396 351 G N -0.546 108.162 108.800 -0.154 0.000 2.598 351 G HA2 0.055 4.013 3.960 -0.003 0.000 0.215 351 G HA3 0.055 4.013 3.960 -0.003 0.000 0.215 351 G C 1.551 176.393 174.900 -0.097 0.000 1.131 351 G CA 0.701 45.741 45.100 -0.101 0.000 0.785 351 G HN 0.575 nan 8.290 nan 0.000 0.539 352 A N -0.002 122.750 122.820 -0.113 0.000 2.169 352 A HA 0.340 4.658 4.320 -0.003 0.000 0.210 352 A C 2.356 179.901 177.584 -0.066 0.000 1.168 352 A CA 1.313 53.298 52.037 -0.086 0.000 0.813 352 A CB -0.348 18.599 19.000 -0.087 0.000 0.861 352 A HN 0.299 nan 8.150 nan 0.000 0.481 353 S N 0.383 116.029 115.700 -0.089 0.000 2.378 353 S HA -0.190 4.278 4.470 -0.003 0.000 0.229 353 S C 2.076 176.693 174.600 0.029 0.000 1.052 353 S CA 2.372 60.556 58.200 -0.027 0.000 1.084 353 S CB -0.685 62.487 63.200 -0.046 0.000 0.950 353 S HN 0.712 nan 8.310 nan 0.000 0.440 354 G N 0.310 109.122 108.800 0.021 0.000 2.422 354 G HA2 0.010 3.969 3.960 -0.003 0.000 0.218 354 G HA3 0.010 3.969 3.960 -0.003 0.000 0.218 354 G C 1.652 176.566 174.900 0.023 0.000 1.146 354 G CA 1.018 46.139 45.100 0.036 0.000 0.769 354 G HN 0.737 nan 8.290 nan 0.000 0.547 355 A N 0.357 123.177 122.820 -0.001 0.000 1.929 355 A HA 0.083 4.402 4.320 -0.003 0.000 0.216 355 A C 2.381 179.977 177.584 0.020 0.000 1.176 355 A CA 1.577 53.614 52.037 -0.001 0.000 0.628 355 A CB -0.385 18.600 19.000 -0.025 0.000 0.816 355 A HN 0.225 nan 8.150 nan 0.000 0.444 356 R N 0.832 121.341 120.500 0.014 0.000 2.080 356 R HA -0.173 4.165 4.340 -0.003 0.000 0.236 356 R C 2.061 178.390 176.300 0.047 0.000 1.137 356 R CA 2.212 58.327 56.100 0.024 0.000 0.943 356 R CB -0.840 29.462 30.300 0.002 0.000 0.846 356 R HN 0.756 nan 8.270 nan 0.000 0.431 357 I N -1.147 119.454 120.570 0.052 0.000 2.546 357 I HA -0.157 4.012 4.170 -0.003 0.000 0.255 357 I C 2.209 178.368 176.117 0.070 0.000 1.163 357 I CA 0.917 62.256 61.300 0.064 0.000 1.457 357 I CB -0.403 37.637 38.000 0.066 0.000 1.092 357 I HN 0.018 nan 8.210 nan 0.000 0.434 358 L N 2.082 123.341 121.223 0.060 0.000 2.046 358 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 358 L C 2.302 179.216 176.870 0.075 0.000 1.077 358 L CA 1.836 56.708 54.840 0.054 0.000 0.747 358 L CB -1.297 40.782 42.059 0.034 0.000 0.896 358 L HN 0.314 nan 8.230 nan 0.000 0.432 359 N N -1.124 117.642 118.700 0.111 0.000 2.043 359 N HA -0.200 4.538 4.740 -0.003 0.000 0.193 359 N C 1.581 177.265 175.510 0.291 0.000 1.037 359 N CA 2.277 55.460 53.050 0.221 0.000 0.851 359 N CB -0.180 38.437 38.487 0.217 0.000 1.027 359 N HN 0.443 nan 8.380 nan 0.000 0.422 360 T N 2.252 116.932 114.554 0.210 0.000 2.746 360 T HA -0.138 4.211 4.350 -0.003 0.000 0.267 360 T C 2.031 176.841 174.700 0.184 0.000 1.039 360 T CA 0.693 62.934 62.100 0.234 0.000 1.142 360 T CB -0.414 68.569 68.868 0.192 0.000 0.866 360 T HN 0.139 nan 8.240 nan 0.000 0.444 361 L N 0.976 122.266 121.223 0.112 0.000 1.990 361 L HA -0.076 4.262 4.340 -0.003 0.000 0.213 361 L C 2.231 179.123 176.870 0.037 0.000 1.072 361 L CA 1.732 56.609 54.840 0.062 0.000 0.755 361 L CB -0.676 41.407 42.059 0.040 0.000 0.889 361 L HN 0.239 nan 8.230 nan 0.000 0.432 362 L N -1.687 119.531 121.223 -0.008 0.000 2.046 362 L HA -0.224 4.114 4.340 -0.003 0.000 0.208 362 L C 2.389 179.142 176.870 -0.194 0.000 1.077 362 L CA 1.414 56.166 54.840 -0.145 0.000 0.747 362 L CB -0.544 41.348 42.059 -0.278 0.000 0.896 362 L HN 0.228 nan 8.230 nan 0.000 0.432 363 F N -0.210 119.763 119.950 0.039 0.000 2.293 363 F HA -0.141 4.384 4.527 -0.003 0.000 0.297 363 F C 2.580 178.393 175.800 0.021 0.000 1.089 363 F CA 1.057 59.078 58.000 0.036 0.000 1.377 363 F CB -0.188 38.843 39.000 0.052 0.000 1.051 363 F HN 0.048 nan 8.300 nan 0.000 0.511 364 E N 0.429 120.727 120.200 0.163 0.000 2.076 364 E HA -0.136 4.213 4.350 -0.003 0.000 0.190 364 E C 2.132 178.753 176.600 0.035 0.000 0.979 364 E CA 1.233 57.682 56.400 0.082 0.000 0.807 364 E CB -0.267 29.469 29.700 0.060 0.000 0.761 364 E HN 0.307 nan 8.360 nan 0.000 0.454 365 M N 0.290 119.899 119.600 0.015 0.000 2.082 365 M HA -0.218 4.260 4.480 -0.003 0.000 0.258 365 M C 2.416 178.711 176.300 -0.009 0.000 1.069 365 M CA 1.987 57.282 55.300 -0.008 0.000 1.102 365 M CB -0.363 32.226 32.600 -0.018 0.000 1.336 365 M HN 0.017 nan 8.290 nan 0.000 0.404 366 K N 0.380 120.772 120.400 -0.013 0.000 2.026 366 K HA -0.212 4.106 4.320 -0.003 0.000 0.208 366 K C 2.145 178.759 176.600 0.023 0.000 1.048 366 K CA 1.591 57.876 56.287 -0.002 0.000 0.929 366 K CB -0.151 32.343 32.500 -0.009 0.000 0.713 366 K HN 0.155 nan 8.250 nan 0.000 0.439 367 R N 0.756 121.284 120.500 0.047 0.000 2.096 367 R HA -0.182 4.157 4.340 -0.003 0.000 0.240 367 R C 2.181 178.487 176.300 0.010 0.000 1.139 367 R CA 2.312 58.434 56.100 0.037 0.000 0.952 367 R CB -0.108 30.215 30.300 0.039 0.000 0.854 367 R HN 0.318 nan 8.270 nan 0.000 0.436 368 R N -1.521 118.980 120.500 0.002 0.000 2.362 368 R HA 0.203 4.541 4.340 -0.003 0.000 0.227 368 R C 0.613 176.905 176.300 -0.013 0.000 0.905 368 R CA 0.623 56.717 56.100 -0.010 0.000 1.067 368 R CB 0.481 30.770 30.300 -0.017 0.000 1.078 368 R HN 0.247 nan 8.270 nan 0.000 0.516 369 G N 0.751 109.545 108.800 -0.011 0.000 2.225 369 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.264 369 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.264 369 G C 0.122 175.007 174.900 -0.023 0.000 1.060 369 G CA 0.054 45.145 45.100 -0.014 0.000 0.833 369 G HN 0.666 nan 8.290 nan 0.000 0.498 370 A N -0.207 122.598 122.820 -0.026 0.000 2.409 370 A HA 0.691 5.009 4.320 -0.003 0.000 0.262 370 A C 1.428 178.987 177.584 -0.041 0.000 1.113 370 A CA 0.286 52.299 52.037 -0.039 0.000 0.790 370 A CB 0.351 19.329 19.000 -0.037 0.000 1.046 370 A HN 0.456 nan 8.150 nan 0.000 0.496 371 R N 1.239 121.701 120.500 -0.063 0.000 2.075 371 R HA 0.031 4.370 4.340 -0.003 0.000 0.226 371 R C -0.109 176.145 176.300 -0.077 0.000 1.114 371 R CA 0.966 57.027 56.100 -0.066 0.000 0.972 371 R CB 0.005 30.251 30.300 -0.091 0.000 0.869 371 R HN 0.644 nan 8.270 nan 0.000 0.437 372 K N 0.204 120.515 120.400 -0.148 0.000 2.397 372 K HA 0.433 4.751 4.320 -0.003 0.000 0.253 372 K C -0.723 175.839 176.600 -0.063 0.000 0.932 372 K CA -0.417 55.740 56.287 -0.218 0.000 0.795 372 K CB 2.406 34.457 32.500 -0.748 0.000 1.159 372 K HN 0.089 nan 8.250 nan 0.000 0.424 373 G N 1.989 110.865 108.800 0.126 0.000 2.612 373 G HA2 0.704 4.663 3.960 -0.003 0.000 0.298 373 G HA3 0.704 4.663 3.960 -0.003 0.000 0.298 373 G C -1.909 173.122 174.900 0.219 0.000 1.336 373 G CA -0.635 44.535 45.100 0.115 0.000 0.953 373 G HN 0.492 nan 8.290 nan 0.000 0.482 374 L N 0.818 122.114 121.223 0.122 0.000 2.431 374 L HA 0.855 5.194 4.340 -0.003 0.000 0.266 374 L C -0.334 176.572 176.870 0.060 0.000 0.978 374 L CA -0.849 54.071 54.840 0.133 0.000 0.822 374 L CB 2.031 44.204 42.059 0.190 0.000 1.310 374 L HN 0.792 nan 8.230 nan 0.000 0.409 375 A N 2.736 125.610 122.820 0.090 0.000 2.342 375 A HA 0.808 5.126 4.320 -0.003 0.000 0.323 375 A C -0.686 176.969 177.584 0.117 0.000 1.125 375 A CA -0.431 51.653 52.037 0.078 0.000 0.785 375 A CB 1.849 20.892 19.000 0.072 0.000 1.221 375 A HN 0.625 nan 8.150 nan 0.000 0.463 376 T N 1.566 116.194 114.554 0.124 0.000 2.956 376 T HA 0.632 4.981 4.350 -0.003 0.000 0.312 376 T C -1.620 173.159 174.700 0.132 0.000 1.151 376 T CA -0.292 61.899 62.100 0.152 0.000 1.024 376 T CB 0.457 69.453 68.868 0.213 0.000 1.140 376 T HN 0.575 nan 8.240 nan 0.000 0.473 377 L N 3.163 124.462 121.223 0.126 0.000 2.376 377 L HA 0.744 5.083 4.340 -0.003 0.000 0.258 377 L C 0.417 177.352 176.870 0.108 0.000 1.013 377 L CA -0.916 53.992 54.840 0.114 0.000 0.822 377 L CB 1.491 43.623 42.059 0.122 0.000 1.388 377 L HN 0.932 nan 8.230 nan 0.000 0.413 378 C N 0.060 119.417 119.300 0.095 0.000 2.422 378 C HA 0.866 5.324 4.460 -0.003 0.000 0.364 378 C C -0.006 175.053 174.990 0.114 0.000 1.251 378 C CA -0.879 58.195 59.018 0.093 0.000 2.441 378 C CB 0.169 27.956 27.740 0.077 0.000 2.393 378 C HN 0.645 nan 8.230 nan 0.000 0.606 379 I N 1.568 122.207 120.570 0.116 0.000 2.548 379 I HA 0.434 4.602 4.170 -0.003 0.000 0.287 379 I C 0.865 177.061 176.117 0.132 0.000 1.103 379 I CA -0.250 61.125 61.300 0.126 0.000 1.049 379 I CB 1.482 39.551 38.000 0.115 0.000 1.232 379 I HN 1.086 nan 8.210 nan 0.000 0.429 380 G N 3.168 112.055 108.800 0.144 0.000 2.287 380 G HA2 0.333 4.291 3.960 -0.003 0.000 0.235 380 G HA3 0.333 4.291 3.960 -0.003 0.000 0.235 380 G C 0.992 175.992 174.900 0.166 0.000 1.258 380 G CA 0.799 45.991 45.100 0.152 0.000 0.884 380 G HN 1.274 nan 8.290 nan 0.000 0.518 381 G N 0.478 109.404 108.800 0.210 0.000 2.175 381 G HA2 0.268 4.226 3.960 -0.003 0.000 0.244 381 G HA3 0.268 4.226 3.960 -0.003 0.000 0.244 381 G C 1.129 176.144 174.900 0.192 0.000 0.982 381 G CA 0.768 46.044 45.100 0.293 0.000 0.641 381 G HN 2.775 nan 8.290 nan 0.000 0.527 382 G N -0.889 107.998 108.800 0.146 0.000 2.643 382 G HA2 0.134 4.093 3.960 -0.003 0.000 0.280 382 G HA3 0.134 4.093 3.960 -0.003 0.000 0.280 382 G C -0.144 174.805 174.900 0.081 0.000 1.120 382 G CA 0.883 46.042 45.100 0.099 0.000 1.165 382 G HN 1.304 nan 8.290 nan 0.000 0.540 383 M N -0.693 118.961 119.600 0.090 0.000 2.683 383 M HA 0.709 5.188 4.480 -0.003 0.000 0.274 383 M C 0.310 176.662 176.300 0.087 0.000 1.272 383 M CA -0.332 55.018 55.300 0.083 0.000 0.833 383 M CB 2.453 35.110 32.600 0.095 0.000 1.708 383 M HN 0.732 nan 8.290 nan 0.000 0.463 384 G N 0.182 109.033 108.800 0.084 0.000 2.574 384 G HA2 0.744 4.702 3.960 -0.003 0.000 0.299 384 G HA3 0.744 4.702 3.960 -0.003 0.000 0.299 384 G C -2.210 172.758 174.900 0.114 0.000 1.298 384 G CA -0.683 44.473 45.100 0.093 0.000 0.952 384 G HN 0.580 nan 8.290 nan 0.000 0.477 385 V N -0.132 119.861 119.914 0.133 0.000 2.841 385 V HA 0.918 5.037 4.120 -0.003 0.000 0.310 385 V C -0.578 175.618 176.094 0.170 0.000 1.090 385 V CA -0.015 62.391 62.300 0.177 0.000 0.930 385 V CB 1.602 33.542 31.823 0.196 0.000 1.014 385 V HN 1.734 nan 8.190 nan 0.000 0.425 386 A N 6.598 129.533 122.820 0.191 0.000 2.587 386 A HA 0.960 5.278 4.320 -0.003 0.000 0.293 386 A C -1.149 176.558 177.584 0.205 0.000 1.087 386 A CA -0.657 51.485 52.037 0.175 0.000 0.692 386 A CB 2.175 21.266 19.000 0.152 0.000 1.291 386 A HN 1.297 nan 8.150 nan 0.000 0.407 387 M N 1.133 120.836 119.600 0.171 0.000 2.324 387 M HA 0.510 4.989 4.480 -0.003 0.000 0.288 387 M C -1.910 174.459 176.300 0.116 0.000 1.097 387 M CA -0.234 55.165 55.300 0.166 0.000 0.928 387 M CB 1.581 34.271 32.600 0.150 0.000 1.648 387 M HN 0.726 nan 8.290 nan 0.000 0.460 388 C N 5.223 124.555 119.300 0.054 0.000 2.341 388 C HA 0.730 5.188 4.460 -0.003 0.000 0.338 388 C C -0.386 174.630 174.990 0.044 0.000 1.257 388 C CA -0.771 58.257 59.018 0.016 0.000 1.883 388 C CB 0.427 27.975 27.740 -0.319 0.000 2.334 388 C HN 0.618 nan 8.230 nan 0.000 0.524 389 I N 2.675 123.364 120.570 0.199 0.000 2.498 389 I HA 0.459 4.628 4.170 -0.003 0.000 0.290 389 I C -0.157 176.150 176.117 0.317 0.000 1.032 389 I CA -0.235 61.174 61.300 0.181 0.000 1.073 389 I CB 1.591 39.658 38.000 0.113 0.000 1.251 389 I HN 0.738 nan 8.210 nan 0.000 0.426 390 E N 3.353 123.711 120.200 0.264 0.000 2.199 390 E HA 0.412 4.760 4.350 -0.003 0.000 0.269 390 E C -0.214 176.452 176.600 0.110 0.000 0.899 390 E CA -0.492 56.050 56.400 0.238 0.000 0.772 390 E CB 1.696 31.587 29.700 0.318 0.000 1.155 390 E HN 0.680 nan 8.360 nan 0.000 0.408 391 S N 4.326 120.064 115.700 0.063 0.000 2.568 391 S HA 0.087 4.556 4.470 -0.003 0.000 0.282 391 S C 0.427 175.045 174.600 0.030 0.000 1.338 391 S CA -0.662 57.553 58.200 0.025 0.000 1.045 391 S CB 0.407 63.609 63.200 0.003 0.000 0.873 391 S HN 0.414 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.233 121.223 0.017 0.000 2.949 392 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 392 L CA 0.000 54.852 54.840 0.020 0.000 0.813 392 L CB 0.000 42.066 42.059 0.012 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502